(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide

C32H34Cl2F3N3O4S — CID 125085337

About (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125085337) has the molecular formula C32H34Cl2F3N3O4S and a molecular weight of 684.61 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125085337
• Molecular Formula: C32H34Cl2F3N3O4S
• Molecular Weight: 684.61 g/mol
• Exact Mass: 683.16
• IUPAC Name: (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H34Cl2F3N3O4S/c1-45(43,44)40(26-14-8-11-24(19-26)32(35,36)37)21-30(41)39(20-23-15-16-27(33)28(34)17-23)29(18-22-9-4-2-5-10-22)31(42)38-25-12-6-3-7-13-25/h2,4-5,8-11,14-17,19,25,29H,3,6-7,12-13,18,20-21H2,1H3,(H,38,42)/t29-/m1/s1
• InChIKey: RXOLFLZYMKZMFJ-GDLZYMKVSA-N
• XLogP: 6.87
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.61
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (CID 125085337) is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc(C(F)(F)F)c1.

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

The InChIKey is RXOLFLZYMKZMFJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H34Cl2F3N3O4S/c1-45(43,44)40(26-14-8-11-24(19-26)32(35,36)37)21-30(41)39(20-23-15-16-27(33)28(34)17-23)29(18-22-9-4-2-5-10-22)31(42)38-25-12-6-3-7-13-25/h2,4-5,8-11,14-17,19,25,29H,3,6-7,12-13,18,20-21H2,1H3,(H,38,42)/t29-/m1/s1.

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

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 684.61 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125085337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).