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

C25H13Cl3F7NO2 — CID 162018155

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-5-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 162018155) has the molecular formula C25H13Cl3F7NO2 and a molecular weight of 598.73 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-5-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-5-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 162018155
• Molecular Formula: C25H13Cl3F7NO2
• Molecular Weight: 598.73 g/mol
• Exact Mass: 596.99
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-5-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(Cc1ccc(F)cc1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)c(F)cc1Cl
• InChI: InChI=1S/C25H13Cl3F7NO2/c26-15-9-18(32)19(8-13(15)20(37)6-10-1-3-12(29)7-17(10)31)36-23(38)22-21(24(22,27)28)11-2-4-16(30)14(5-11)25(33,34)35/h1-5,7-9,21-22H,6H2,(H,36,38)/t21-,22+/m0/s1
• InChIKey: YUJWQBHDFFPHMM-FCHUYYIVSA-N
• XLogP: 7.87
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	7.87
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 trans-(1R,3R)-2,2-dichloro-N-[4-chloro-5-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-5-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 162018155) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-5-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-5-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Cc1ccc(F)cc1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)c(F)cc1Cl.

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

The InChIKey is YUJWQBHDFFPHMM-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H13Cl3F7NO2/c26-15-9-18(32)19(8-13(15)20(37)6-10-1-3-12(29)7-17(10)31)36-23(38)22-21(24(22,27)28)11-2-4-16(30)14(5-11)25(33,34)35/h1-5,7-9,21-22H,6H2,(H,36,38)/t21-,22+/m0/s1.

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-5-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 598.73 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-5-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162018155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).