1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide

C27H33F3N4O2 — CID 163722787

About 1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide

1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 163722787) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 163722787
• Molecular Formula: C27H33F3N4O2
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.26
• IUPAC Name: 1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide
• SMILES: CCN1CC(C(=O)NC(C)c2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc2)CC1=O
• InChI: InChI=1S/C27H33F3N4O2/c1-3-33-17-20(16-25(33)35)26(36)31-18(2)19-4-6-22(7-5-19)32-23-8-10-24(11-9-23)34-14-12-21(13-15-34)27(28,29)30/h4-11,18,20-21,32H,3,12-17H2,1-2H3,(H,31,36)
• InChIKey: KSZYIMRNLYNYEN-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide (CID 163722787) is 1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide is CCN1CC(C(=O)NC(C)c2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc2)CC1=O.

What is the InChIKey of 1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide?

The InChIKey is KSZYIMRNLYNYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-3-33-17-20(16-25(33)35)26(36)31-18(2)19-4-6-22(7-5-19)32-23-8-10-24(11-9-23)34-14-12-21(13-15-34)27(28,29)30/h4-11,18,20-21,32H,3,12-17H2,1-2H3,(H,31,36).

What are the key properties of 1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide?

1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 163722787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).