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

C24H14Cl4F3NO2 — CID 147715435

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 147715435) has the molecular formula C24H14Cl4F3NO2 and a molecular weight of 547.19 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 147715435
• Molecular Formula: C24H14Cl4F3NO2
• Molecular Weight: 547.19 g/mol
• Exact Mass: 544.97
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
• SMILES: O=C(Cc1ccc(F)cc1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H14Cl4F3NO2/c25-16-5-4-14(10-15(16)20(33)8-11-1-3-13(29)9-19(11)31)32-23(34)22-21(24(22,27)28)12-2-6-18(30)17(26)7-12/h1-7,9-10,21-22H,8H2,(H,32,34)/t21-,22+/m0/s1
• InChIKey: GVNNTUOLPAGPRA-FCHUYYIVSA-N
• XLogP: 7.36
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.19
LogP ≤ 5	7.36
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-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide (CID 147715435) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide is O=C(Cc1ccc(F)cc1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is GVNNTUOLPAGPRA-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H14Cl4F3NO2/c25-16-5-4-14(10-15(16)20(33)8-11-1-3-13(29)9-19(11)31)32-23(34)22-21(24(22,27)28)12-2-6-18(30)17(26)7-12/h1-7,9-10,21-22H,8H2,(H,32,34)/t21-,22+/m0/s1.

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 547.19 g/mol, XLogP of 7.36, 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-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 147715435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).