N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C26H34F3N3O4S — CID 125046079

About N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125046079) has the molecular formula C26H34F3N3O4S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125046079
• Molecular Formula: C26H34F3N3O4S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: Cc1ccc(CN(C(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C26H34F3N3O4S/c1-18(2)30-25(34)20(4)31(17-21-13-11-19(3)12-14-21)24(33)10-7-15-32(37(5,35)36)23-9-6-8-22(16-23)26(27,28)29/h6,8-9,11-14,16,18,20H,7,10,15,17H2,1-5H3,(H,30,34)/t20-/m1/s1
• InChIKey: DLSUAZQGHALWJY-HXUWFJFHSA-N
• XLogP: 4.50
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125046079) is N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccc(CN(C(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1.

What is the InChIKey of N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is DLSUAZQGHALWJY-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34F3N3O4S/c1-18(2)30-25(34)20(4)31(17-21-13-11-19(3)12-14-21)24(33)10-7-15-32(37(5,35)36)23-9-6-8-22(16-23)26(27,28)29/h6,8-9,11-14,16,18,20H,7,10,15,17H2,1-5H3,(H,30,34)/t20-/m1/s1.

What are the key properties of N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 541.64 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125046079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).