trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide

C30H21Cl6F2NO3 — CID 161046785

About trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 161046785) has the molecular formula C30H21Cl6F2NO3 and a molecular weight of 694.22 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 161046785
• Molecular Formula: C30H21Cl6F2NO3
• Molecular Weight: 694.22 g/mol
• Exact Mass: 690.96
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
• SMILES: O=C(Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)c(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F)CC1CC1
• InChI: InChI=1S/C30H21Cl6F2NO3/c31-20-5-4-16(39-29(42)26-25(30(26,35)36)15-8-21(32)27(34)22(33)9-15)11-18(20)24(41)10-14-3-6-23(37)19(28(14)38)12-17(40)7-13-1-2-13/h3-6,8-9,11,13,25-26H,1-2,7,10,12H2,(H,39,42)/t25-,26+/m0/s1
• InChIKey: UBPGJDXKZKCJIV-IZZNHLLZSA-N
• XLogP: 9.44
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.22
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide (CID 161046785) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide is O=C(Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)c(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F)CC1CC1.

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

The InChIKey is UBPGJDXKZKCJIV-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H21Cl6F2NO3/c31-20-5-4-16(39-29(42)26-25(30(26,35)36)15-8-21(32)27(34)22(33)9-15)11-18(20)24(41)10-14-3-6-23(37)19(28(14)38)12-17(40)7-13-1-2-13/h3-6,8-9,11,13,25-26H,1-2,7,10,12H2,(H,39,42)/t25-,26+/m0/s1.

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 694.22 g/mol, XLogP of 9.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 161046785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).