1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide

C25H20F3NO3 — CID 59206557

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3NO3/c1-15-2-8-19(13-20(15)16-3-5-17(6-4-16)25(26,27)28)29-23(30)24(10-11-24)18-7-9-21-22(12-18)32-14-31-21/h2-9,12-13H,10-11,14H2,1H3,(H,29,30)
InChIKeyBMPQZPALMWVNFL-UHFFFAOYSA-N
MW439.43 g/mol
LogP6.08
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 59206557) has the molecular formula C25H20F3NO3 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID59206557
Molecular FormulaC25H20F3NO3
Molecular Weight439.43 g/mol
Exact Mass439.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3NO3/c1-15-2-8-19(13-20(15)16-3-5-17(6-4-16)25(26,27)28)29-23(30)24(10-11-24)18-7-9-21-22(12-18)32-14-31-21/h2-9,12-13H,10-11,14H2,1H3,(H,29,30)
InChIKeyBMPQZPALMWVNFL-UHFFFAOYSA-N
XLogP6.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(R)-N-(4-(5-(benzo[d][1,3]dioxol-5-yl)-3-oxocyclohex-1-enyl)phenyl)acetamide
CID 42628193
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-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 156014777
2-(1,3-benzodioxol-5-yl)-N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]propanamide
CID 156015075
4-[[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]amino]-N-hydroxybenzamide
CID 156016657
2-(1,3-benzodioxol-5-yl)-N-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 156020501
N-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 903862
3-(Benzo[d][1,3]dioxol-5-yl)-4-methoxy-N-(4-(trifluoromethoxy)phenyl)benzamide
CID 72201729
3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one
CID 46944218
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide
CID 170566194
N-(3-(Trifluoromethyl)phenyl)-1,3-benzodioxole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide (CID 59206557) is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is BMPQZPALMWVNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3/c1-15-2-8-19(13-20(15)16-3-5-17(6-4-16)25(26,27)28)29-23(30)24(10-11-24)18-7-9-21-22(12-18)32-14-31-21/h2-9,12-13H,10-11,14H2,1H3,(H,29,30).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).