(2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H35BrF3N3O4S — CID 100626887

About (2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100626887) has the molecular formula C32H35BrF3N3O4S and a molecular weight of 694.61 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100626887
• Molecular Formula: C32H35BrF3N3O4S
• Molecular Weight: 694.61 g/mol
• Exact Mass: 693.15
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H35BrF3N3O4S/c1-44(42,43)39(28-17-9-13-25(20-28)32(34,35)36)22-30(40)38(21-24-12-8-14-26(33)18-24)29(19-23-10-4-2-5-11-23)31(41)37-27-15-6-3-7-16-27/h2,4-5,8-14,17-18,20,27,29H,3,6-7,15-16,19,21-22H2,1H3,(H,37,41)/t29-/m0/s1
• InChIKey: QNUJNDXSTPGRGB-LJAQVGFWSA-N
• XLogP: 6.32
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.61
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100626887) is (2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc(C(F)(F)F)c1.

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

The InChIKey is QNUJNDXSTPGRGB-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35BrF3N3O4S/c1-44(42,43)39(28-17-9-13-25(20-28)32(34,35)36)22-30(40)38(21-24-12-8-14-26(33)18-24)29(19-23-10-4-2-5-11-23)31(41)37-27-15-6-3-7-16-27/h2,4-5,8-14,17-18,20,27,29H,3,6-7,15-16,19,21-22H2,1H3,(H,37,41)/t29-/m0/s1.

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

(2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 694.61 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100626887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).