N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

C25H30Cl2F3N3O4S — CID 100502543

About N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 100502543) has the molecular formula C25H30Cl2F3N3O4S and a molecular weight of 596.50 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 100502543
• Molecular Formula: C25H30Cl2F3N3O4S
• Molecular Weight: 596.50 g/mol
• Exact Mass: 595.13
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C25H30Cl2F3N3O4S/c1-4-12-31-24(35)17(2)32(16-18-10-11-20(26)15-22(18)27)23(34)9-6-13-33(38(3,36)37)21-8-5-7-19(14-21)25(28,29)30/h5,7-8,10-11,14-15,17H,4,6,9,12-13,16H2,1-3H3,(H,31,35)/t17-/m0/s1
• InChIKey: GVPIWWFLHJTZAS-KRWDZBQOSA-N
• XLogP: 5.50
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 100502543) is N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.

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

The InChIKey is GVPIWWFLHJTZAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30Cl2F3N3O4S/c1-4-12-31-24(35)17(2)32(16-18-10-11-20(26)15-22(18)27)23(34)9-6-13-33(38(3,36)37)21-8-5-7-19(14-21)25(28,29)30/h5,7-8,10-11,14-15,17H,4,6,9,12-13,16H2,1-3H3,(H,31,35)/t17-/m0/s1.

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

N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 596.50 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100502543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).