N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

About N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90227015) has the molecular formula C24H18Cl3F7N2O2 and a molecular weight of 605.77 g/mol. Its IUPAC name is N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name	N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID	90227015
Molecular Formula	C24H18Cl3F7N2O2
Molecular Weight	605.77 g/mol
Exact Mass	604.03
IUPAC Name	N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILES	O=C(NC1(C(=O)NCCF)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChI	InChI=1S/C24H18Cl3F7N2O2/c25-17-10-13(11-18(26)19(17)27)15(23(29,30)31)4-2-12-1-3-14(16(9-12)24(32,33)34)20(37)36-22(5-6-22)21(38)35-8-7-28/h1-4,9-11,15H,5-8H2,(H,35,38)(H,36,37)/b4-2+
InChIKey	WVKWZIXZWBZWRJ-DUXPYHPUSA-N
XLogP	7.37
TPSA	58.20 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
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 N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90227015) is N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1(C(=O)NCCF)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is WVKWZIXZWBZWRJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C24H18Cl3F7N2O2/c25-17-10-13(11-18(26)19(17)27)15(23(29,30)31)4-2-12-1-3-14(16(9-12)24(32,33)34)20(37)36-22(5-6-22)21(38)35-8-7-28/h1-4,9-11,15H,5-8H2,(H,35,38)(H,36,37)/b4-2+.

What are the key properties of N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 605.77 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90227015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).