N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C27H32Cl2F3N3O4S — CID 132639595

About N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 132639595) has the molecular formula C27H32Cl2F3N3O4S and a molecular weight of 622.54 g/mol. Its IUPAC name is N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

• Compound Name: N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• PubChem CID: 132639595
• Molecular Formula: C27H32Cl2F3N3O4S
• Molecular Weight: 622.54 g/mol
• Exact Mass: 621.14
• IUPAC Name: N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• SMILES: CC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C27H32Cl2F3N3O4S/c1-18(26(37)33-20-9-3-4-10-20)34(17-22-23(28)12-6-13-24(22)29)25(36)14-7-15-35(40(2,38)39)21-11-5-8-19(16-21)27(30,31)32/h5-6,8,11-13,16,18,20H,3-4,7,9-10,14-15,17H2,1-2H3,(H,33,37)
• InChIKey: GKTJOMMJJDUNOV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.54
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The IUPAC name of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 132639595) is N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

What is the SMILES notation for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The canonical SMILES for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CC(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-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The InChIKey is GKTJOMMJJDUNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2F3N3O4S/c1-18(26(37)33-20-9-3-4-10-20)34(17-22-23(28)12-6-13-24(22)29)25(36)14-7-15-35(40(2,38)39)21-11-5-8-19(16-21)27(30,31)32/h5-6,8,11-13,16,18,20H,3-4,7,9-10,14-15,17H2,1-2H3,(H,33,37).

What are the key properties of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 622.54 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 132639595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).