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

C28H19Cl6F2NO3 — CID 149193956

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-5-(2-oxopropyl)phenyl]acetyl]-5-methylphenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 149193956) has the molecular formula C28H19Cl6F2NO3 and a molecular weight of 668.18 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-5-(2-oxopropyl)phenyl]acetyl]-5-methylphenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-5-(2-oxopropyl)phenyl]acetyl]-5-methylphenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 149193956
• Molecular Formula: C28H19Cl6F2NO3
• Molecular Weight: 668.18 g/mol
• Exact Mass: 664.95
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-5-(2-oxopropyl)phenyl]acetyl]-5-methylphenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
• SMILES: CC(=O)Cc1cc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)c(Cl)c(Cl)c4)C3(Cl)Cl)cc(C)c2Cl)c(F)cc1F
• InChI: InChI=1S/C28H19Cl6F2NO3/c1-11-3-16(37-27(40)24-23(28(24,33)34)15-6-18(29)26(32)19(30)7-15)9-17(25(11)31)22(39)8-14-5-13(4-12(2)38)20(35)10-21(14)36/h3,5-7,9-10,23-24H,4,8H2,1-2H3,(H,37,40)/t23-,24+/m0/s1
• InChIKey: XDJNJAAANMVORW-BJKOFHAPSA-N
• XLogP: 8.97
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.18
LogP ≤ 5	8.97
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-[2,4-difluoro-5-(2-oxopropyl)phenyl]acetyl]-5-methylphenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-5-(2-oxopropyl)phenyl]acetyl]-5-methylphenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide (CID 149193956) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-5-(2-oxopropyl)phenyl]acetyl]-5-methylphenyl]-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-[2,4-difluoro-5-(2-oxopropyl)phenyl]acetyl]-5-methylphenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-5-(2-oxopropyl)phenyl]acetyl]-5-methylphenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide is CC(=O)Cc1cc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)c(Cl)c(Cl)c4)C3(Cl)Cl)cc(C)c2Cl)c(F)cc1F.

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

The InChIKey is XDJNJAAANMVORW-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H19Cl6F2NO3/c1-11-3-16(37-27(40)24-23(28(24,33)34)15-6-18(29)26(32)19(30)7-15)9-17(25(11)31)22(39)8-14-5-13(4-12(2)38)20(35)10-21(14)36/h3,5-7,9-10,23-24H,4,8H2,1-2H3,(H,37,40)/t23-,24+/m0/s1.

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-5-(2-oxopropyl)phenyl]acetyl]-5-methylphenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 668.18 g/mol, XLogP of 8.97, 8 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-5-(2-oxopropyl)phenyl]acetyl]-5-methylphenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 149193956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).