trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C27H15Cl5F5NO3 — CID 159335139

About trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 159335139) has the molecular formula C27H15Cl5F5NO3 and a molecular weight of 673.68 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 159335139
• Molecular Formula: C27H15Cl5F5NO3
• Molecular Weight: 673.68 g/mol
• Exact Mass: 670.94
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: O=C(Cc1ccc(F)c(CC(=O)C(F)F)c1F)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)cc(F)c1Cl
• InChI: InChI=1S/C27H15Cl5F5NO3/c28-12-3-11(4-13(29)6-12)21-22(27(21,31)32)26(41)38-14-7-16(23(30)18(34)8-14)19(39)5-10-1-2-17(33)15(24(10)35)9-20(40)25(36)37/h1-4,6-8,21-22,25H,5,9H2,(H,38,41)/t21-,22+/m0/s1
• InChIKey: LFKYSFCMORGUQC-FCHUYYIVSA-N
• XLogP: 8.39
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.68
LogP ≤ 5	8.39
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-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 159335139) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is O=C(Cc1ccc(F)c(CC(=O)C(F)F)c1F)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)cc(F)c1Cl.

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

The InChIKey is LFKYSFCMORGUQC-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H15Cl5F5NO3/c28-12-3-11(4-13(29)6-12)21-22(27(21,31)32)26(41)38-14-7-16(23(30)18(34)8-14)19(39)5-10-1-2-17(33)15(24(10)35)9-20(40)25(36)37/h1-4,6-8,21-22,25H,5,9H2,(H,38,41)/t21-,22+/m0/s1.

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 673.68 g/mol, XLogP of 8.39, 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-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-5-fluorophenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 159335139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).