trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C31H18Cl3F12NO3 — CID 148600269

About trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]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-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 148600269) has the molecular formula C31H18Cl3F12NO3 and a molecular weight of 786.82 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]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-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 148600269
• Molecular Formula: C31H18Cl3F12NO3
• Molecular Weight: 786.82 g/mol
• Exact Mass: 785.02
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(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)CC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C31H18Cl3F12NO3/c32-19-4-3-14(47-27(50)25-24(28(25,33)34)12-1-6-21(36)18(7-12)29(38,39)40)9-16(19)22(49)8-13-2-5-20(35)17(26(13)37)10-15(48)11-23(30(41,42)43)31(44,45)46/h1-7,9,23-25H,8,10-11H2,(H,47,50)/t24-,25+/m0/s1
• InChIKey: NCJHZWSJLAWXGE-LOSJGSFVSA-N
• XLogP: 9.97
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.82
LogP ≤ 5	9.97
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-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]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-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 148600269) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]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-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]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-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(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)CC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is NCJHZWSJLAWXGE-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H18Cl3F12NO3/c32-19-4-3-14(47-27(50)25-24(28(25,33)34)12-1-6-21(36)18(7-12)29(38,39)40)9-16(19)22(49)8-13-2-5-20(35)17(26(13)37)10-15(48)11-23(30(41,42)43)31(44,45)46/h1-7,9,23-25H,8,10-11H2,(H,47,50)/t24-,25+/m0/s1.

What are the key properties of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]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-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 786.82 g/mol, XLogP of 9.97, 10 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-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 148600269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).