N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C27H23F3N2O4 — CID 59206252

IUPACN-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(=O)Nc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)c(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N2O4/c1-15-3-5-18(12-21(15)20-7-6-19(31-16(2)33)13-22(20)27(28,29)30)32-25(34)26(9-10-26)17-4-8-23-24(11-17)36-14-35-23/h3-8,11-13H,9-10,14H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyLTAYISCCOCTRLL-UHFFFAOYSA-N
MW496.49 g/mol
LogP6.04
Rot. Bonds5

About N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59206252) has the molecular formula C27H23F3N2O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59206252
Molecular FormulaC27H23F3N2O4
Molecular Weight496.49 g/mol
Exact Mass496.16
IUPAC NameN-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(=O)Nc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)c(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N2O4/c1-15-3-5-18(12-21(15)20-7-6-19(31-16(2)33)13-22(20)27(28,29)30)32-25(34)26(9-10-26)17-4-8-23-24(11-17)36-14-35-23/h3-8,11-13H,9-10,14H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyLTAYISCCOCTRLL-UHFFFAOYSA-N
XLogP6.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3-(2,4-dimethylphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206111
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206059
1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206387
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid
CID 59206233
1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159543458
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
1-(1,3-benzodioxol-5-yl)-N-[4-[4-(methylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206982
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157165514
5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen
CID 161430344
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59207022

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59206252) is N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC(=O)Nc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is LTAYISCCOCTRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4/c1-15-3-5-18(12-21(15)20-7-6-19(31-16(2)33)13-22(20)27(28,29)30)32-25(34)26(9-10-26)17-4-8-23-24(11-17)36-14-35-23/h3-8,11-13H,9-10,14H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59206252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).