1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide

C25H22FNO4 — CID 59206146

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
SMILESCOc1cccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)c1F
InChIInChI=1S/C25H22FNO4/c1-15-6-8-17(13-19(15)18-4-3-5-21(29-2)23(18)26)27-24(28)25(10-11-25)16-7-9-20-22(12-16)31-14-30-20/h3-9,12-13H,10-11,14H2,1-2H3,(H,27,28)
InChIKeyCZOIPAOQSLDAMS-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.21
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide (PubChem CID 59206146) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
PubChem CID59206146
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
SMILESCOc1cccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)c1F
InChIInChI=1S/C25H22FNO4/c1-15-6-8-17(13-19(15)18-4-3-5-21(29-2)23(18)26)27-24(28)25(10-11-25)16-7-9-20-22(12-16)31-14-30-20/h3-9,12-13H,10-11,14H2,1-2H3,(H,27,28)
InChIKeyCZOIPAOQSLDAMS-UHFFFAOYSA-N
XLogP5.21
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-benzamido-3-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 1092904
N-(3-acetylphenyl)-1,3-benzodioxole-5-carboxamide
CID 2163239
2-(3,4-dimethoxyphenyl)-N-(2-phenylphenyl)acetamide
CID 7770013
N-{4-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-furan-3-ylmethyl]-phenyl}-acetamide
CID 10576427
2-(3,4-dimethoxyphenyl)-N-(3-ethylphenyl)acetamide
CID 898678
2-(1,3-benzodioxol-5-yl)-2-(diethylamino)-N-(4-propan-2-ylphenyl)acetamide
CID 4135044
N-[3-((Z)-2-Benzo[1,3]dioxol-5-yl-2-cyano-vinyl)-4-methyl-phenyl]-3-cyclohexyl-propionamide
CID 10525967
(R)-N-(4-(5-(benzo[d][1,3]dioxol-5-yl)-3-oxocyclohex-1-enyl)phenyl)acetamide
CID 42628193
potassium (Z)-3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 44266881
N-[4-[[1,3-benzodioxol-5-ylmethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]acetamide
CID 44534458
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide (CID 59206146) is 1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide is COc1cccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)c1F.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide?
The InChIKey is CZOIPAOQSLDAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c1-15-6-8-17(13-19(15)18-4-3-5-21(29-2)23(18)26)27-24(28)25(10-11-25)16-7-9-20-22(12-16)31-14-30-20/h3-9,12-13H,10-11,14H2,1-2H3,(H,27,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 5.21, 5 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-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).