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

C26H34F3N3O5S — CID 132689287

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

N-[(4-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 132689287) has the molecular formula C26H34F3N3O5S and a molecular weight of 557.64 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 132689287
• Molecular Formula: C26H34F3N3O5S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.22
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1ccc(CN(C(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)C(C)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C26H34F3N3O5S/c1-18(2)30-25(34)19(3)31(17-20-11-13-23(37-4)14-12-20)24(33)10-7-15-32(38(5,35)36)22-9-6-8-21(16-22)26(27,28)29/h6,8-9,11-14,16,18-19H,7,10,15,17H2,1-5H3,(H,30,34)
• InChIKey: YLEUIACXUOGUOP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 132689287) is N-[(4-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1ccc(CN(C(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)C(C)C(=O)NC(C)C)cc1.

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

The InChIKey is YLEUIACXUOGUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O5S/c1-18(2)30-25(34)19(3)31(17-20-11-13-23(37-4)14-12-20)24(33)10-7-15-32(38(5,35)36)22-9-6-8-21(16-22)26(27,28)29/h6,8-9,11-14,16,18-19H,7,10,15,17H2,1-5H3,(H,30,34).

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

N-[(4-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 557.64 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132689287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).