(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C28H29ClF3N3O4S — CID 100669191

About (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100669191) has the molecular formula C28H29ClF3N3O4S and a molecular weight of 596.07 g/mol. Its IUPAC name is (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 100669191
• Molecular Formula: C28H29ClF3N3O4S
• Molecular Weight: 596.07 g/mol
• Exact Mass: 595.15
• IUPAC Name: (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C28H29ClF3N3O4S/c1-19-9-7-8-12-21(19)17-34(25(27(37)33-2)15-20-10-5-4-6-11-20)26(36)18-35(40(3,38)39)24-16-22(28(30,31)32)13-14-23(24)29/h4-14,16,25H,15,17-18H2,1-3H3,(H,33,37)/t25-/m0/s1
• InChIKey: PQZDCDNKOBVTFM-VWLOTQADSA-N
• XLogP: 4.82
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.07
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100669191) is (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is PQZDCDNKOBVTFM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29ClF3N3O4S/c1-19-9-7-8-12-21(19)17-34(25(27(37)33-2)15-20-10-5-4-6-11-20)26(36)18-35(40(3,38)39)24-16-22(28(30,31)32)13-14-23(24)29/h4-14,16,25H,15,17-18H2,1-3H3,(H,33,37)/t25-/m0/s1.

What are the key properties of (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 596.07 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100669191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).