2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]phenyl]benzamide

C27H16Cl3F8N3O3S — CID 153215949

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]phenyl]benzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]phenyl]benzamide (PubChem CID 153215949) has the molecular formula C27H16Cl3F8N3O3S and a molecular weight of 720.85 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]phenyl]benzamide
• PubChem CID: 153215949
• Molecular Formula: C27H16Cl3F8N3O3S
• Molecular Weight: 720.85 g/mol
• Exact Mass: 718.99
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]phenyl]benzamide
• SMILES: O=C(CSC(F)(F)F)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cccc(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C27H16Cl3F8N3O3S/c28-15-5-4-13(39-24(44)20-19(25(20,29)30)11-2-1-3-12(8-11)26(33,34)35)9-14(15)23(43)40-17-7-6-16(31)22(21(17)32)41-18(42)10-45-27(36,37)38/h1-9,19-20H,10H2,(H,39,44)(H,40,43)(H,41,42)/t19-,20+/m0/s1
• InChIKey: WMSDPLVBAJFAKQ-VQTJNVASSA-N
• XLogP: 8.61
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.85
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	3
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 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]phenyl]benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]phenyl]benzamide (CID 153215949) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]phenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]phenyl]benzamide is O=C(CSC(F)(F)F)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cccc(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

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

The InChIKey is WMSDPLVBAJFAKQ-VQTJNVASSA-N. The full InChI is InChI=1S/C27H16Cl3F8N3O3S/c28-15-5-4-13(39-24(44)20-19(25(20,29)30)11-2-1-3-12(8-11)26(33,34)35)9-14(15)23(43)40-17-7-6-16(31)22(21(17)32)41-18(42)10-45-27(36,37)38/h1-9,19-20H,10H2,(H,39,44)(H,40,43)(H,41,42)/t19-,20+/m0/s1.

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]phenyl]benzamide has a molecular weight of 720.85 g/mol, XLogP of 8.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 153215949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).