N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide

C24H25ClF3NO — CID 134221950

IUPACN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide
SMILESCc1cc(C(/C=C/c2ccc(CNC(=O)C3CC3)c(Cl)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C24H25ClF3NO/c1-14-10-20(11-15(2)16(14)3)21(24(26,27)28)9-5-17-4-6-19(22(25)12-17)13-29-23(30)18-7-8-18/h4-6,9-12,18,21H,7-8,13H2,1-3H3,(H,29,30)/b9-5+
InChIKeyPIWPEHIPCOVTMD-WEVVVXLNSA-N
MW435.92 g/mol
LogP6.65
Rot. Bonds6

About N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide

N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 134221950) has the molecular formula C24H25ClF3NO and a molecular weight of 435.92 g/mol. Its IUPAC name is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID134221950
Molecular FormulaC24H25ClF3NO
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC NameN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide
SMILESCc1cc(C(/C=C/c2ccc(CNC(=O)C3CC3)c(Cl)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C24H25ClF3NO/c1-14-10-20(11-15(2)16(14)3)21(24(26,27)28)9-5-17-4-6-19(22(25)12-17)13-29-23(30)18-7-8-18/h4-6,9-12,18,21H,7-8,13H2,1-3H3,(H,29,30)/b9-5+
InChIKeyPIWPEHIPCOVTMD-WEVVVXLNSA-N
XLogP6.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.92
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide
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CID 44479929
N-[(3-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 2681219
N-[[2-(3-chlorophenyl)phenyl]methyl]piperidine-4-carboxamide
CID 46890960
N-[(2-chlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
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1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134798064
1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 134799788
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide
CID 134801799
N-[(2,5-dichlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 162650656
N-(3-{[(2-Chlorobiphenyl-4-Yl)methyl]amino}propyl)acetamide
CID 122391188
3-[(3-Chloranyl-4-Phenyl-Phenyl)methylamino]propanamide
CID 126970798
N-[[2-(3-chlorophenyl)phenyl]methyl]-N-methylpiperidine-4-carboxamide
CID 46890961

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide (CID 134221950) is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide is Cc1cc(C(/C=C/c2ccc(CNC(=O)C3CC3)c(Cl)c2)C(F)(F)F)cc(C)c1C.
What is the InChIKey of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is PIWPEHIPCOVTMD-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H25ClF3NO/c1-14-10-20(11-15(2)16(14)3)21(24(26,27)28)9-5-17-4-6-19(22(25)12-17)13-29-23(30)18-7-8-18/h4-6,9-12,18,21H,7-8,13H2,1-3H3,(H,29,30)/b9-5+.
What are the key properties of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 435.92 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 134221950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).