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1217536-16-7 molecular structure
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4,4-difluoro-N-[(1S)-3-[(1R,3S,5S)-3-[3-(hydroxymethyl)-5-[(1,1,1,3,3,3-2H6)propan-2-yl]-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

ChemBase ID: 170829
Molecular Formular: C29H41F2N5O2
Molecular Mass: 529.6649464
Monoisotopic Mass: 529.32283202
SMILES and InChIs

SMILES:
[C@@H]12N([C@@H](C[C@H](C1)n1c(nnc1CO)C(C)C)CC2)CC[C@H](NC(=O)C1CCC(CC1)(F)F)c1ccccc1
Canonical SMILES:
OCc1nnc(n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@@H](c1ccccc1)NC(=O)C1CCC(CC1)(F)F)C(C)C
InChI:
InChI=1S/C29H41F2N5O2/c1-19(2)27-34-33-26(18-37)36(27)24-16-22-8-9-23(17-24)35(22)15-12-25(20-6-4-3-5-7-20)32-28(38)21-10-13-29(30,31)14-11-21/h3-7,19,21-25,37H,8-18H2,1-2H3,(H,32,38)/t22-,23+,24-,25-/m0/s1
InChIKey:
QYAXWUVUSZZECX-NDBXHCKUSA-N

Cite this record

CBID:170829 http://www.chembase.cn/molecule-170829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4-difluoro-N-[(1S)-3-[(1R,3S,5S)-3-[3-(hydroxymethyl)-5-[(1,1,1,3,3,3-2H6)propan-2-yl]-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
IUPAC Traditional name
4,4-difluoro-N-[(1S)-3-[(1R,3S,5S)-3-[3-(hydroxymethyl)-5-[(1,1,1,3,3,3-2H6)propan-2-yl]-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
Synonyms
4,4-Difluoro-N-[(1S)-1-(4-phenyl)-3-[(3-exo)-3-[3-hydroxymethyl-5-(1-methylethyl-d6)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]propyl]-cyclohexanecarboxamide
3-Hydroxymethyl Maraviroc-d6
CAS Number
1217536-16-7
PubChem SID
164226739
PubChem CID
71749153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H947767 external link Add to cart
PubChem 71749153 external link
Data Source Data ID Price
TRC
H947767 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.741707  H Acceptors
H Donor LogD (pH = 5.5) -0.5263431 
LogD (pH = 7.4) 0.88295454  Log P 2.8089626 
Molar Refractivity 144.583 cm3 Polarizability 54.960766 Å3
Polar Surface Area 83.28 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H947767 external link
An isotope Labelled metabolite of Maraviroc.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Beaumont, K., et al.: Eur. J. Pharm. Sci., 12, 41 (2000)
  • • Walker, D.K., et al.: Drug Metab. Dispos., 33, 587 (2005).
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PATENTS

PATENTS

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INTERNET

INTERNET

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