(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

C27H34F3N3O4S — CID 125057886

About (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (PubChem CID 125057886) has the molecular formula C27H34F3N3O4S and a molecular weight of 553.65 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
• PubChem CID: 125057886
• Molecular Formula: C27H34F3N3O4S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.22
• IUPAC Name: (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C27H34F3N3O4S/c1-19-12-14-21(15-13-19)17-32(20(2)26(35)31-23-9-5-4-6-10-23)25(34)18-33(38(3,36)37)24-11-7-8-22(16-24)27(28,29)30/h7-8,11-16,20,23H,4-6,9-10,17-18H2,1-3H3,(H,31,35)/t20-/m1/s1
• InChIKey: NFOLBCDEXXXLDU-HXUWFJFHSA-N
• XLogP: 4.65
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (CID 125057886) is (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is Cc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

The InChIKey is NFOLBCDEXXXLDU-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34F3N3O4S/c1-19-12-14-21(15-13-19)17-32(20(2)26(35)31-23-9-5-4-6-10-23)25(34)18-33(38(3,36)37)24-11-7-8-22(16-24)27(28,29)30/h7-8,11-16,20,23H,4-6,9-10,17-18H2,1-3H3,(H,31,35)/t20-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide has a molecular weight of 553.65 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is sourced from PubChem (CID 125057886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).