N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C28H36F3N3O4S — CID 125058858

About N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 125058858) has the molecular formula C28H36F3N3O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• PubChem CID: 125058858
• Molecular Formula: C28H36F3N3O4S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.24
• IUPAC Name: N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• SMILES: Cc1ccccc1CN(C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1
• InChI: InChI=1S/C28H36F3N3O4S/c1-20-10-4-5-11-22(20)19-33(21(2)27(36)32-24-13-6-7-14-24)26(35)16-9-17-34(39(3,37)38)25-15-8-12-23(18-25)28(29,30)31/h4-5,8,10-12,15,18,21,24H,6-7,9,13-14,16-17,19H2,1-3H3,(H,32,36)/t21-/m1/s1
• InChIKey: QJXDBSRVBSHZLX-OAQYLSRUSA-N
• XLogP: 5.04
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 125058858) is N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

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

The canonical SMILES for N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is Cc1ccccc1CN(C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1.

What is the InChIKey of N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The InChIKey is QJXDBSRVBSHZLX-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H36F3N3O4S/c1-20-10-4-5-11-22(20)19-33(21(2)27(36)32-24-13-6-7-14-24)26(35)16-9-17-34(39(3,37)38)25-15-8-12-23(18-25)28(29,30)31/h4-5,8,10-12,15,18,21,24H,6-7,9,13-14,16-17,19H2,1-3H3,(H,32,36)/t21-/m1/s1.

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

N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 567.67 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 125058858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).