2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide

C28H17Cl3F9N3O4S — CID 174076876

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide (PubChem CID 174076876) has the molecular formula C28H17Cl3F9N3O4S and a molecular weight of 768.87 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide
• PubChem CID: 174076876
• Molecular Formula: C28H17Cl3F9N3O4S
• Molecular Weight: 768.87 g/mol
• Exact Mass: 766.99
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide
• SMILES: O=C(CNc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F)CS(=O)C(F)(F)F
• InChI: InChI=1S/C28H17Cl3F9N3O4S/c29-16-3-2-12(42-25(46)21-20(26(21,30)31)11-1-4-17(32)15(7-11)27(35,36)37)8-14(16)24(45)43-19-6-5-18(33)23(22(19)34)41-9-13(44)10-48(47)28(38,39)40/h1-8,20-21,41H,9-10H2,(H,42,46)(H,43,45)/t20-,21+,48?/m0/s1
• InChIKey: ZCCATSUTXFOMKY-FFEPMVSLSA-N
• XLogP: 7.80
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.87
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide (CID 174076876) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide?

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide is O=C(CNc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F)CS(=O)C(F)(F)F.

What is the InChIKey of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide?

The InChIKey is ZCCATSUTXFOMKY-FFEPMVSLSA-N. The full InChI is InChI=1S/C28H17Cl3F9N3O4S/c29-16-3-2-12(42-25(46)21-20(26(21,30)31)11-1-4-17(32)15(7-11)27(35,36)37)8-14(16)24(45)43-19-6-5-18(33)23(22(19)34)41-9-13(44)10-48(47)28(38,39)40/h1-8,20-21,41H,9-10H2,(H,42,46)(H,43,45)/t20-,21+,48?/m0/s1.

What are the key properties of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide?

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide has a molecular weight of 768.87 g/mol, XLogP of 7.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-oxo-3-(trifluoromethylsulfinyl)propyl]amino]phenyl]benzamide is sourced from PubChem (CID 174076876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).