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162401-43-6 molecular structure
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4-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-3-(difluoromethoxy)benzamide

ChemBase ID: 165269
Molecular Formular: C17H14Cl2F2N2O3
Molecular Mass: 403.2074664
Monoisotopic Mass: 402.03495412
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C(=O)Nc1c(cncc1Cl)Cl)OC(F)F)OCC1CC1
Canonical SMILES:
FC(Oc1cc(ccc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl)F
InChI:
InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(25-8-9-1-2-9)14(5-10)26-17(20)21/h3-7,9,17H,1-2,8H2,(H,22,23,24)
InChIKey:
VXNCCFGMEHFNBA-UHFFFAOYSA-N

Cite this record

CBID:165269 http://www.chembase.cn/molecule-165269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-3-(difluoromethoxy)benzamide
IUPAC Traditional name
4-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-3-(difluoromethoxy)benzamide
Synonyms
4-(Cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-3-(difluoromethoxy)benzamide
4-(Cyclopropylmethoxy)-3-(difluoromethoxy) Roflumilast
CAS Number
162401-43-6
PubChem SID
162259402
PubChem CID
11269667

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C988735 external link Add to cart
PubChem 11269667 external link
Data Source Data ID Price
TRC
C988735 external link Add to cart Please log in.
Data Source Data ID
PubChem 11269667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.222619  H Acceptors
H Donor LogD (pH = 5.5) 4.446395 
LogD (pH = 7.4) 4.3898582  Log P 4.4475408 
Molar Refractivity 93.9215 cm3 Polarizability 35.359474 Å3
Polar Surface Area 60.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - C988735 external link
4-(Cyclopropylmethoxy)-3-(difluoromethoxy) Roflumilast is a positional isomeric impurity of Roflumilast (R639700).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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