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-(3,4-dichlorophenyl)cyclopropane-1-carboxamide

C28H17Cl5F5NO3 — CID 159224566

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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 159224566) has the molecular formula C28H17Cl5F5NO3 and a molecular weight of 687.70 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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 159224566
• Molecular Formula: C28H17Cl5F5NO3
• Molecular Weight: 687.70 g/mol
• Exact Mass: 684.96
• 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-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: O=C(Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F)CC(F)(F)F
• InChI: InChI=1S/C28H17Cl5F5NO3/c29-18-5-3-14(39-26(42)24-23(28(24,32)33)12-1-4-19(30)20(31)7-12)9-16(18)22(41)8-13-2-6-21(34)17(25(13)35)10-15(40)11-27(36,37)38/h1-7,9,23-24H,8,10-11H2,(H,39,42)/t23-,24+/m0/s1
• InChIKey: KSCWDZCBCPLWGK-BJKOFHAPSA-N
• XLogP: 8.94
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.70
LogP ≤ 5	8.94
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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 159224566) 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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)cyclopropane-1-carboxamide is O=C(Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)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-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is KSCWDZCBCPLWGK-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H17Cl5F5NO3/c29-18-5-3-14(39-26(42)24-23(28(24,32)33)12-1-4-19(30)20(31)7-12)9-16(18)22(41)8-13-2-6-21(34)17(25(13)35)10-15(40)11-27(36,37)38/h1-7,9,23-24H,8,10-11H2,(H,39,42)/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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 687.70 g/mol, XLogP of 8.94, 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-(3,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 159224566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).