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

C29H37ClF3N3O4S — CID 100561803

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

(2R)-2-[(4-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 100561803) has the molecular formula C29H37ClF3N3O4S and a molecular weight of 616.15 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100561803
• Molecular Formula: C29H37ClF3N3O4S
• Molecular Weight: 616.15 g/mol
• Exact Mass: 615.21
• IUPAC Name: (2R)-2-[(4-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C29H37ClF3N3O4S/c1-3-26(28(38)34-24-10-5-4-6-11-24)35(20-21-14-16-23(30)17-15-21)27(37)13-8-18-36(41(2,39)40)25-12-7-9-22(19-25)29(31,32)33/h7,9,12,14-17,19,24,26H,3-6,8,10-11,13,18,20H2,1-2H3,(H,34,38)/t26-/m1/s1
• InChIKey: HPFWSJKQZSPZSQ-AREMUKBSSA-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 (2R)-2-[(4-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide (CID 100561803) is (2R)-2-[(4-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide.

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

The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.

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

The InChIKey is HPFWSJKQZSPZSQ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H37ClF3N3O4S/c1-3-26(28(38)34-24-10-5-4-6-11-24)35(20-21-14-16-23(30)17-15-21)27(37)13-8-18-36(41(2,39)40)25-12-7-9-22(19-25)29(31,32)33/h7,9,12,14-17,19,24,26H,3-6,8,10-11,13,18,20H2,1-2H3,(H,34,38)/t26-/m1/s1.

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

(2R)-2-[(4-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 (2R)-2-[(4-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100561803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).