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

C32H35ClF3N3O5S — CID 133261417

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

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133261417) has the molecular formula C32H35ClF3N3O5S and a molecular weight of 666.16 g/mol. Its IUPAC name is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133261417
• Molecular Formula: C32H35ClF3N3O5S
• Molecular Weight: 666.16 g/mol
• Exact Mass: 665.19
• IUPAC Name: 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C32H35ClF3N3O5S/c1-44-26-14-8-11-23(17-26)20-38(29(18-22-9-4-3-5-10-22)31(41)37-25-12-6-7-13-25)30(40)21-39(45(2,42)43)28-19-24(32(34,35)36)15-16-27(28)33/h3-5,8-11,14-17,19,25,29H,6-7,12-13,18,20-21H2,1-2H3,(H,37,41)
• InChIKey: JLKDJDUKEYLATA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.16
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133261417) is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)c1.

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

The InChIKey is JLKDJDUKEYLATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N3O5S/c1-44-26-14-8-11-23(17-26)20-38(29(18-22-9-4-3-5-10-22)31(41)37-25-12-6-7-13-25)30(40)21-39(45(2,42)43)28-19-24(32(34,35)36)15-16-27(28)33/h3-5,8-11,14-17,19,25,29H,6-7,12-13,18,20-21H2,1-2H3,(H,37,41).

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

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 666.16 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133261417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).