(2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide

C29H37ClF3N3O4S — CID 100555131

About (2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide

(2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 100555131) has the molecular formula C29H37ClF3N3O4S and a molecular weight of 616.15 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100555131
• Molecular Formula: C29H37ClF3N3O4S
• Molecular Weight: 616.15 g/mol
• Exact Mass: 615.21
• IUPAC Name: (2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C29H37ClF3N3O4S/c1-3-26(28(38)34-23-13-5-4-6-14-23)35(20-21-11-7-8-16-25(21)30)27(37)17-10-18-36(41(2,39)40)24-15-9-12-22(19-24)29(31,32)33/h7-9,11-12,15-16,19,23,26H,3-6,10,13-14,17-18,20H2,1-2H3,(H,34,38)/t26-/m0/s1
• InChIKey: HBWPKMBEYFZDHQ-SANMLTNESA-N
• XLogP: 6.16
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.15
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide (CID 100555131) is (2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide.

What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide?

The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide?

The InChIKey is HBWPKMBEYFZDHQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H37ClF3N3O4S/c1-3-26(28(38)34-23-13-5-4-6-14-23)35(20-21-11-7-8-16-25(21)30)27(37)17-10-18-36(41(2,39)40)24-15-9-12-22(19-24)29(31,32)33/h7-9,11-12,15-16,19,23,26H,3-6,10,13-14,17-18,20H2,1-2H3,(H,34,38)/t26-/m0/s1.

What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide?

(2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 616.15 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100555131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).