trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C31H19Cl3F9NO4 — CID 159873175

About trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 159873175) has the molecular formula C31H19Cl3F9NO4 and a molecular weight of 746.84 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]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-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 159873175
• Molecular Formula: C31H19Cl3F9NO4
• Molecular Weight: 746.84 g/mol
• Exact Mass: 745.02
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: CC(C(=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)C(=O)C(F)(F)F
• InChI: InChI=1S/C31H19Cl3F9NO4/c1-12(27(47)31(41,42)43)22(45)11-17-20(35)6-3-14(26(17)37)9-23(46)16-10-15(4-5-19(16)32)44-28(48)25-24(29(25,33)34)13-2-7-21(36)18(8-13)30(38,39)40/h2-8,10,12,24-25H,9,11H2,1H3,(H,44,48)/t12?,24-,25+/m0/s1
• InChIKey: NSOJPIHRRTZXQM-APSDFOGFSA-N
• XLogP: 8.61
• TPSA: 80.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.84
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]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-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 159873175) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]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-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]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-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CC(C(=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)C(=O)C(F)(F)F.

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

The InChIKey is NSOJPIHRRTZXQM-APSDFOGFSA-N. The full InChI is InChI=1S/C31H19Cl3F9NO4/c1-12(27(47)31(41,42)43)22(45)11-17-20(35)6-3-14(26(17)37)9-23(46)16-10-15(4-5-19(16)32)44-28(48)25-24(29(25,33)34)13-2-7-21(36)18(8-13)30(38,39)40/h2-8,10,12,24-25H,9,11H2,1H3,(H,44,48)/t12?,24-,25+/m0/s1.

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 746.84 g/mol, XLogP of 8.61, 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-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159873175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).