N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

C27H22Cl3F7N2O2 — CID 140800192

About N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 140800192) has the molecular formula C27H22Cl3F7N2O2 and a molecular weight of 645.83 g/mol. Its IUPAC name is N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 140800192
• Molecular Formula: C27H22Cl3F7N2O2
• Molecular Weight: 645.83 g/mol
• Exact Mass: 644.06
• IUPAC Name: N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• SMILES: O=C(NC1(C(=O)NCCC2CC2)CC1)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C27H22Cl3F7N2O2/c28-19-10-15(11-20(29)22(19)30)17(26(32,33)34)12-21(31)14-3-4-16(18(9-14)27(35,36)37)23(40)39-25(6-7-25)24(41)38-8-5-13-1-2-13/h3-4,9-13,17H,1-2,5-8H2,(H,38,41)(H,39,40)
• InChIKey: AROCTUQHKFHQBV-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 140800192) is N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is O=C(NC1(C(=O)NCCC2CC2)CC1)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

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

The InChIKey is AROCTUQHKFHQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl3F7N2O2/c28-19-10-15(11-20(29)22(19)30)17(26(32,33)34)12-21(31)14-3-4-16(18(9-14)27(35,36)37)23(40)39-25(6-7-25)24(41)38-8-5-13-1-2-13/h3-4,9-13,17H,1-2,5-8H2,(H,38,41)(H,39,40).

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

N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 645.83 g/mol, XLogP of 8.50, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 140800192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).