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

C29H17Cl3F9NO3 — CID 148706412

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(4,4,4-trifluoro-2-oxobutyl)phenyl]acetyl]phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 148706412) has the molecular formula C29H17Cl3F9NO3 and a molecular weight of 704.80 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(4,4,4-trifluoro-2-oxobutyl)phenyl]acetyl]phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(4,4,4-trifluoro-2-oxobutyl)phenyl]acetyl]phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 148706412
• Molecular Formula: C29H17Cl3F9NO3
• Molecular Weight: 704.80 g/mol
• Exact Mass: 703.01
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(4,4,4-trifluoro-2-oxobutyl)phenyl]acetyl]phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(F)cc(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F)CC(F)(F)F
• InChI: InChI=1S/C29H17Cl3F9NO3/c30-20-3-2-16(42-26(45)24-23(28(24,31)32)13-5-14(29(39,40)41)8-15(33)6-13)9-18(20)22(44)7-12-1-4-21(34)19(25(12)35)10-17(43)11-27(36,37)38/h1-6,8-9,23-24H,7,10-11H2,(H,42,45)/t23-,24+/m0/s1
• InChIKey: NWIYYYQUKXFHTC-BJKOFHAPSA-N
• XLogP: 8.79
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.80
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-difluoro-3-(4,4,4-trifluoro-2-oxobutyl)phenyl]acetyl]phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(4,4,4-trifluoro-2-oxobutyl)phenyl]acetyl]phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 148706412) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(4,4,4-trifluoro-2-oxobutyl)phenyl]acetyl]phenyl]-3-[3-fluoro-5-(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-(4,4,4-trifluoro-2-oxobutyl)phenyl]acetyl]phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(4,4,4-trifluoro-2-oxobutyl)phenyl]acetyl]phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(F)cc(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F)CC(F)(F)F.

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

The InChIKey is NWIYYYQUKXFHTC-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H17Cl3F9NO3/c30-20-3-2-16(42-26(45)24-23(28(24,31)32)13-5-14(29(39,40)41)8-15(33)6-13)9-18(20)22(44)7-12-1-4-21(34)19(25(12)35)10-17(43)11-27(36,37)38/h1-6,8-9,23-24H,7,10-11H2,(H,42,45)/t23-,24+/m0/s1.

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(4,4,4-trifluoro-2-oxobutyl)phenyl]acetyl]phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 704.80 g/mol, XLogP of 8.79, 9 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-[2,4-difluoro-3-(4,4,4-trifluoro-2-oxobutyl)phenyl]acetyl]phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 148706412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).