trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide

C30H22BrCl3F3NO4 — CID 158667355

About trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide

trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 158667355) has the molecular formula C30H22BrCl3F3NO4 and a molecular weight of 703.77 g/mol. Its IUPAC name is trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 158667355
• Molecular Formula: C30H22BrCl3F3NO4
• Molecular Weight: 703.77 g/mol
• Exact Mass: 700.97
• IUPAC Name: trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(Cc1ccc(F)c(CC(=O)C2CCCO2)c1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(Br)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C30H22BrCl3F3NO4/c31-19-10-14(3-8-22(19)36)26-27(30(26,33)34)29(41)38-16-5-6-20(32)17(12-16)23(39)11-15-4-7-21(35)18(28(15)37)13-24(40)25-2-1-9-42-25/h3-8,10,12,25-27H,1-2,9,11,13H2,(H,38,41)/t25?,26-,27+/m0/s1
• InChIKey: IDNJNTQUCADQMR-GDRMZMBQSA-N
• XLogP: 7.76
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.77
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide (CID 158667355) is trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide is O=C(Cc1ccc(F)c(CC(=O)C2CCCO2)c1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(Br)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is IDNJNTQUCADQMR-GDRMZMBQSA-N. The full InChI is InChI=1S/C30H22BrCl3F3NO4/c31-19-10-14(3-8-22(19)36)26-27(30(26,33)34)29(41)38-16-5-6-20(32)17(12-16)23(39)11-15-4-7-21(35)18(28(15)37)13-24(40)25-2-1-9-42-25/h3-8,10,12,25-27H,1-2,9,11,13H2,(H,38,41)/t25?,26-,27+/m0/s1.

What are the key properties of trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide?

trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 703.77 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-(3-bromo-4-fluorophenyl)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158667355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).