N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C24H19Cl3F6N2O2 — CID 118555634

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

N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 118555634) has the molecular formula C24H19Cl3F6N2O2 and a molecular weight of 587.78 g/mol. Its IUPAC name is N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 118555634
• Molecular Formula: C24H19Cl3F6N2O2
• Molecular Weight: 587.78 g/mol
• Exact Mass: 586.04
• IUPAC Name: N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: C[C@@H](NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)NC(=O)C1CC1
• InChI: InChI=1S/C24H19Cl3F6N2O2/c1-11(34-21(36)13-4-5-13)35-22(37)15-6-2-12(8-17(15)24(31,32)33)3-7-16(23(28,29)30)14-9-18(25)20(27)19(26)10-14/h2-3,6-11,13,16H,4-5H2,1H3,(H,34,36)(H,35,37)/b7-3+/t11-,16?/m1/s1
• InChIKey: SIBFWEPNYADCBI-VIJHKPKSSA-N
• XLogP: 7.63
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.78
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 118555634) is N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

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

The canonical SMILES for N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is C[C@@H](NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)NC(=O)C1CC1.

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

The InChIKey is SIBFWEPNYADCBI-VIJHKPKSSA-N. The full InChI is InChI=1S/C24H19Cl3F6N2O2/c1-11(34-21(36)13-4-5-13)35-22(37)15-6-2-12(8-17(15)24(31,32)33)3-7-16(23(28,29)30)14-9-18(25)20(27)19(26)10-14/h2-3,6-11,13,16H,4-5H2,1H3,(H,34,36)(H,35,37)/b7-3+/t11-,16?/m1/s1.

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

N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 587.78 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 118555634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).