(2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide

C24H21ClF5N3O3S — CID 89455585

About (2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide

(2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide (PubChem CID 89455585) has the molecular formula C24H21ClF5N3O3S and a molecular weight of 561.96 g/mol. Its IUPAC name is (2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
• PubChem CID: 89455585
• Molecular Formula: C24H21ClF5N3O3S
• Molecular Weight: 561.96 g/mol
• Exact Mass: 561.09
• IUPAC Name: (2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
• SMILES: C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(F)c(Cl)c1)c1ccc(CNS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C24H21ClF5N3O3S/c1-13(14-3-4-16(20(27)10-14)12-32-37(2,35)36)23(34)31-11-17-6-8-21(24(28,29)30)33-22(17)15-5-7-19(26)18(25)9-15/h3-10,13,32H,11-12H2,1-2H3,(H,31,34)/t13-/m0/s1
• InChIKey: YYWOUKCDIAGXBX-ZDUSSCGKSA-N
• XLogP: 5.17
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.96
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide?

The IUPAC name of (2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide (CID 89455585) is (2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide.

What is the SMILES notation for (2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide?

The canonical SMILES for (2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide is C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(F)c(Cl)c1)c1ccc(CNS(C)(=O)=O)c(F)c1.

What is the InChIKey of (2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide?

The InChIKey is YYWOUKCDIAGXBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H21ClF5N3O3S/c1-13(14-3-4-16(20(27)10-14)12-32-37(2,35)36)23(34)31-11-17-6-8-21(24(28,29)30)33-22(17)15-5-7-19(26)18(25)9-15/h3-10,13,32H,11-12H2,1-2H3,(H,31,34)/t13-/m0/s1.

What are the key properties of (2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide?

(2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide has a molecular weight of 561.96 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide is sourced from PubChem (CID 89455585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).