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

C30H19Cl3F6N2O3 — CID 148638999

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(4-cyano-2-oxobutyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 148638999) has the molecular formula C30H19Cl3F6N2O3 and a molecular weight of 675.84 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(4-cyano-2-oxobutyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(4-cyano-2-oxobutyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 148638999
• Molecular Formula: C30H19Cl3F6N2O3
• Molecular Weight: 675.84 g/mol
• Exact Mass: 674.04
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(4-cyano-2-oxobutyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: N#CCCC(=O)Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C30H19Cl3F6N2O3/c31-21-6-5-16(41-28(44)26-25(29(26,32)33)14-3-8-23(35)20(10-14)30(37,38)39)12-18(21)24(43)11-15-4-7-22(34)19(27(15)36)13-17(42)2-1-9-40/h3-8,10,12,25-26H,1-2,11,13H2,(H,41,44)/t25-,26+/m0/s1
• InChIKey: NJQLZBYQJJACHK-IZZNHLLZSA-N
• XLogP: 8.14
• TPSA: 87.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[3-(4-cyano-2-oxobutyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(4-cyano-2-oxobutyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 148638999) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(4-cyano-2-oxobutyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(4-cyano-2-oxobutyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is N#CCCC(=O)Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

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

The InChIKey is NJQLZBYQJJACHK-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H19Cl3F6N2O3/c31-21-6-5-16(41-28(44)26-25(29(26,32)33)14-3-8-23(35)20(10-14)30(37,38)39)12-18(21)24(43)11-15-4-7-22(34)19(27(15)36)13-17(42)2-1-9-40/h3-8,10,12,25-26H,1-2,11,13H2,(H,41,44)/t25-,26+/m0/s1.

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(4-cyano-2-oxobutyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 675.84 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(4-cyano-2-oxobutyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 148638999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).