N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

C31H36F3N3O5S — CID 132753809

About N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (PubChem CID 132753809) has the molecular formula C31H36F3N3O5S and a molecular weight of 619.71 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
• PubChem CID: 132753809
• Molecular Formula: C31H36F3N3O5S
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.23
• IUPAC Name: N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
• SMILES: COc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C31H36F3N3O5S/c1-21-10-16-27(17-11-21)43(40,41)37(25-9-7-8-24(18-25)31(32,33)34)20-28(38)36(22(2)29(39)35-30(3,4)5)19-23-12-14-26(42-6)15-13-23/h7-18,22H,19-20H2,1-6H3,(H,35,39)
• InChIKey: UJOUEPYYOPGTIW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

The IUPAC name of N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (CID 132753809) is N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.

What is the SMILES notation for N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

The canonical SMILES for N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is COc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC(C)(C)C)cc1.

What is the InChIKey of N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

The InChIKey is UJOUEPYYOPGTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O5S/c1-21-10-16-27(17-11-21)43(40,41)37(25-9-7-8-24(18-25)31(32,33)34)20-28(38)36(22(2)29(39)35-30(3,4)5)19-23-12-14-26(42-6)15-13-23/h7-18,22H,19-20H2,1-6H3,(H,35,39).

What are the key properties of N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide has a molecular weight of 619.71 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is sourced from PubChem (CID 132753809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).