1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide

About 1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide

1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide (PubChem CID 147635924) has the molecular formula C29H21BrCl4F3NO2 and a molecular weight of 694.20 g/mol. Its IUPAC name is 1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name	1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide
PubChem CID	147635924
Molecular Formula	C29H21BrCl4F3NO2
Molecular Weight	694.20 g/mol
Exact Mass	690.95
IUPAC Name	1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide
SMILES	O=C(CC1(C(=O)NCc2ccccc2Cl)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChI	InChI=1S/C29H21BrCl4F3NO2/c30-21-11-16(6-8-20(29(35,36)37)18-12-23(32)26(34)24(33)13-18)5-7-19(21)25(39)14-28(9-10-28)27(40)38-15-17-3-1-2-4-22(17)31/h1-8,11-13,20H,9-10,14-15H2,(H,38,40)/b8-6+
InChIKey	GGQGKBVNGVNIBK-SOFGYWHQSA-N
XLogP	10.09
TPSA	46.17 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.20
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide (CID 147635924) is 1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide is O=C(CC1(C(=O)NCc2ccccc2Cl)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of 1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide?

The InChIKey is GGQGKBVNGVNIBK-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H21BrCl4F3NO2/c30-21-11-16(6-8-20(29(35,36)37)18-12-23(32)26(34)24(33)13-18)5-7-19(21)25(39)14-28(9-10-28)27(40)38-15-17-3-1-2-4-22(17)31/h1-8,11-13,20H,9-10,14-15H2,(H,38,40)/b8-6+.

What are the key properties of 1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide?

1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide has a molecular weight of 694.20 g/mol, XLogP of 10.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 147635924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).