N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide

C28H34Cl2F3N3O4S — CID 132641715

About N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide (PubChem CID 132641715) has the molecular formula C28H34Cl2F3N3O4S and a molecular weight of 636.56 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
• PubChem CID: 132641715
• Molecular Formula: C28H34Cl2F3N3O4S
• Molecular Weight: 636.56 g/mol
• Exact Mass: 635.16
• IUPAC Name: N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C28H34Cl2F3N3O4S/c1-3-25(27(38)34-20-10-4-5-11-20)35(18-22-23(29)13-7-14-24(22)30)26(37)15-8-16-36(41(2,39)40)21-12-6-9-19(17-21)28(31,32)33/h6-7,9,12-14,17,20,25H,3-5,8,10-11,15-16,18H2,1-2H3,(H,34,38)
• InChIKey: AAKBRVUETBGDAD-UHFFFAOYSA-N
• XLogP: 6.42
• 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	636.56
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?

The IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide (CID 132641715) is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide.

What is the SMILES notation for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?

The canonical SMILES for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?

The InChIKey is AAKBRVUETBGDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2F3N3O4S/c1-3-25(27(38)34-20-10-4-5-11-20)35(18-22-23(29)13-7-14-24(22)30)26(37)15-8-16-36(41(2,39)40)21-12-6-9-19(17-21)28(31,32)33/h6-7,9,12-14,17,20,25H,3-5,8,10-11,15-16,18H2,1-2H3,(H,34,38).

What are the key properties of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide has a molecular weight of 636.56 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide is sourced from PubChem (CID 132641715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).