1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide

C25H19FN2O3 — CID 59206396

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C25H19FN2O3/c1-15-2-6-19(12-20(15)16-3-4-17(13-27)21(26)10-16)28-24(29)25(8-9-25)18-5-7-22-23(11-18)31-14-30-22/h2-7,10-12H,8-9,14H2,1H3,(H,28,29)
InChIKeyJPDYHSCTNCRUSS-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.07
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide (PubChem CID 59206396) has the molecular formula C25H19FN2O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide
PubChem CID59206396
Molecular FormulaC25H19FN2O3
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C25H19FN2O3/c1-15-2-6-19(12-20(15)16-3-4-17(13-27)21(26)10-16)28-24(29)25(8-9-25)18-5-7-22-23(11-18)31-14-30-22/h2-7,10-12H,8-9,14H2,1H3,(H,28,29)
InChIKeyJPDYHSCTNCRUSS-UHFFFAOYSA-N
XLogP5.07
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[3-((Z)-2-Benzo[1,3]dioxol-5-yl-2-cyano-vinyl)-4-methyl-phenyl]-3-cyclohexyl-propionamide
CID 10525967
2-(1,3-benzodioxol-5-yl)-N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 156011765
2-(1,3-benzodioxol-5-yl)-N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]propanamide
CID 156015075
2-{[4-(1,3-benzodioxol-5-yl)-3-cyano-6-hydroxy-4,5-dihydropyridin-2-yl]sulfanyl}-N-(3,4-dimethylphenyl)acetamide
CID 660069
5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide
CID 44588158
N-(1,3-benzodioxol-5-ylmethyl)-1-{4-[(cyclopropylcarbonyl)amino]phenyl}-1-cyclohexanecarboxamide
CID 53110422
2-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 135074216
2-(3,4-dimethoxyphenyl)-N-(9H-fluoren-2-yl)acetamide
CID 1364301
N~1~-(1,3-benzodioxol-5-ylmethyl)-1-[4-(isobutyrylamino)phenyl]-1-cyclohexanecarboxamide
CID 53110445
1-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)cyclohexanecarboxamide
CID 1267461
5-[5-[[1-(1,3-Benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzamide
CID 24738544
1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 24738705

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide (CID 59206396) is 1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C#N)c(F)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide?
The InChIKey is JPDYHSCTNCRUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3/c1-15-2-6-19(12-20(15)16-3-4-17(13-27)21(26)10-16)28-24(29)25(8-9-25)18-5-7-22-23(11-18)31-14-30-22/h2-7,10-12H,8-9,14H2,1H3,(H,28,29).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-(4-cyano-3-fluorophenyl)-4-methylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).