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

C24H25BrF3NO — CID 134225623

IUPACN-[[2-bromo-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(Br)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C24H25BrF3NO/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+
InChIKeySDFPENCSYPEGKL-WEVVVXLNSA-N
MW480.37 g/mol
LogP6.76
Rot. Bonds6

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

N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 134225623) has the molecular formula C24H25BrF3NO and a molecular weight of 480.37 g/mol. Its IUPAC name is N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID134225623
Molecular FormulaC24H25BrF3NO
Molecular Weight480.37 g/mol
Exact Mass479.11
IUPAC NameN-[[2-bromo-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(Br)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C24H25BrF3NO/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+
InChIKeySDFPENCSYPEGKL-WEVVVXLNSA-N
XLogP6.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide (CID 134225623) is N-[[2-bromo-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-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[2-bromo-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(Br)c2)C(F)(F)F)cc(C)c1C.
What is the InChIKey of N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is SDFPENCSYPEGKL-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H25BrF3NO/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-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 480.37 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 134225623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).