N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C33H40F3N3O4S — CID 133171157

About N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 133171157) has the molecular formula C33H40F3N3O4S and a molecular weight of 631.76 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• PubChem CID: 133171157
• Molecular Formula: C33H40F3N3O4S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.27
• IUPAC Name: N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• SMILES: Cc1ccc(CN(C(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C33H40F3N3O4S/c1-24(2)22-37-32(41)30(20-26-10-6-5-7-11-26)38(23-27-17-15-25(3)16-18-27)31(40)14-9-19-39(44(4,42)43)29-13-8-12-28(21-29)33(34,35)36/h5-8,10-13,15-18,21,24,30H,9,14,19-20,22-23H2,1-4H3,(H,37,41)
• InChIKey: UETLOEQQJPSQHN-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 133171157) is N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

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

The canonical SMILES for N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is Cc1ccc(CN(C(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCC(C)C)cc1.

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

The InChIKey is UETLOEQQJPSQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N3O4S/c1-24(2)22-37-32(41)30(20-26-10-6-5-7-11-26)38(23-27-17-15-25(3)16-18-27)31(40)14-9-19-39(44(4,42)43)29-13-8-12-28(21-29)33(34,35)36/h5-8,10-13,15-18,21,24,30H,9,14,19-20,22-23H2,1-4H3,(H,37,41).

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

N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 631.76 g/mol, XLogP of 5.97, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 133171157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).