1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride

C23H29ClF3N3O3S — CID 135377677

About 1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride

1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 135377677) has the molecular formula C23H29ClF3N3O3S and a molecular weight of 520.02 g/mol. Its IUPAC name is 1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
• PubChem CID: 135377677
• Molecular Formula: C23H29ClF3N3O3S
• Molecular Weight: 520.02 g/mol
• Exact Mass: 519.16
• IUPAC Name: 1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
• SMILES: C[C@@H](NC(=O)C1CCN(C(CC=O)CNc2ccccc2)C1)c1ccc(OCC(F)(F)F)s1.Cl
• InChI: InChI=1S/C23H28F3N3O3S.ClH/c1-16(20-7-8-21(33-20)32-15-23(24,25)26)28-22(31)17-9-11-29(14-17)19(10-12-30)13-27-18-5-3-2-4-6-18;/h2-8,12,16-17,19,27H,9-11,13-15H2,1H3,(H,28,31);1H/t16-,17?,19?;/m1./s1
• InChIKey: FTPLIQNATHHPJC-UORZDKKDSA-N
• XLogP: 4.68
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.02
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride?

The IUPAC name of 1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride (CID 135377677) is 1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride.

What is the SMILES notation for 1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride?

The canonical SMILES for 1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride is C[C@@H](NC(=O)C1CCN(C(CC=O)CNc2ccccc2)C1)c1ccc(OCC(F)(F)F)s1.Cl.

What is the InChIKey of 1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride?

The InChIKey is FTPLIQNATHHPJC-UORZDKKDSA-N. The full InChI is InChI=1S/C23H28F3N3O3S.ClH/c1-16(20-7-8-21(33-20)32-15-23(24,25)26)28-22(31)17-9-11-29(14-17)19(10-12-30)13-27-18-5-3-2-4-6-18;/h2-8,12,16-17,19,27H,9-11,13-15H2,1H3,(H,28,31);1H/t16-,17?,19?;/m1./s1.

What are the key properties of 1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride?

1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 520.02 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-anilino-4-oxobutan-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 135377677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).