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

C30H22Cl3F6NO4 — CID 157352293

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(3-methoxy-2-oxobutyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 157352293) has the molecular formula C30H22Cl3F6NO4 and a molecular weight of 680.86 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(3-methoxy-2-oxobutyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(3-methoxy-2-oxobutyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 157352293
• Molecular Formula: C30H22Cl3F6NO4
• Molecular Weight: 680.86 g/mol
• Exact Mass: 679.05
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(3-methoxy-2-oxobutyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: COC(C)C(=O)Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C30H22Cl3F6NO4/c1-13(44-2)23(41)12-18-21(34)7-4-15(27(18)36)10-24(42)17-11-16(5-6-20(17)31)40-28(43)26-25(29(26,32)33)14-3-8-22(35)19(9-14)30(37,38)39/h3-9,11,13,25-26H,10,12H2,1-2H3,(H,40,43)/t13?,25-,26+/m0/s1
• InChIKey: BHRHIWSKCHDUFV-KDWPEHBOSA-N
• XLogP: 7.87
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.86
LogP ≤ 5	7.87
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)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(3-methoxy-2-oxobutyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(3-methoxy-2-oxobutyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 157352293) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(3-methoxy-2-oxobutyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(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-(3-methoxy-2-oxobutyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(3-methoxy-2-oxobutyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is COC(C)C(=O)Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

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

The InChIKey is BHRHIWSKCHDUFV-KDWPEHBOSA-N. The full InChI is InChI=1S/C30H22Cl3F6NO4/c1-13(44-2)23(41)12-18-21(34)7-4-15(27(18)36)10-24(42)17-11-16(5-6-20(17)31)40-28(43)26-25(29(26,32)33)14-3-8-22(35)19(9-14)30(37,38)39/h3-9,11,13,25-26H,10,12H2,1-2H3,(H,40,43)/t13?,25-,26+/m0/s1.

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(3-methoxy-2-oxobutyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 680.86 g/mol, XLogP of 7.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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-(3-methoxy-2-oxobutyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 157352293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).