3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide

C25H14BrCl3F5NO2 — CID 147690367

About 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide

3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 147690367) has the molecular formula C25H14BrCl3F5NO2 and a molecular weight of 641.64 g/mol. Its IUPAC name is 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 147690367
• Molecular Formula: C25H14BrCl3F5NO2
• Molecular Weight: 641.64 g/mol
• Exact Mass: 638.92
• IUPAC Name: 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(Cc1ccc(F)cc1F)c1cc(NC(=O)C2C(c3cc(Br)cc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C25H14BrCl3F5NO2/c26-14-6-12(5-13(8-14)25(32,33)34)21-22(24(21,28)29)23(37)35-16-3-4-18(27)17(10-16)20(36)7-11-1-2-15(30)9-19(11)31/h1-6,8-10,21-22H,7H2,(H,35,37)
• InChIKey: GQVZHHUZEUUMOX-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.64
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide (CID 147690367) is 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide is O=C(Cc1ccc(F)cc1F)c1cc(NC(=O)C2C(c3cc(Br)cc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is GQVZHHUZEUUMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrCl3F5NO2/c26-14-6-12(5-13(8-14)25(32,33)34)21-22(24(21,28)29)23(37)35-16-3-4-18(27)17(10-16)20(36)7-11-1-2-15(30)9-19(11)31/h1-6,8-10,21-22H,7H2,(H,35,37).

What are the key properties of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide?

3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 641.64 g/mol, XLogP of 8.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 147690367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).