N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C29H35FN4O3 — CID 16667135

About N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 16667135) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• PubChem CID: 16667135
• Molecular Formula: C29H35FN4O3
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.27
• IUPAC Name: N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• SMILES: CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1
• InChI: InChI=1S/C29H35FN4O3/c1-5-33(6-2)29(36)27(21-10-8-7-9-11-21)22-14-16-34(17-15-22)25-13-12-23(18-24(25)30)31-28(35)26-19(3)32-37-20(26)4/h7-13,18,22,27H,5-6,14-17H2,1-4H3,(H,31,35)
• InChIKey: HNEQZMGSDQWZIS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 16667135) is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1.

What is the InChIKey of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The InChIKey is HNEQZMGSDQWZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-5-33(6-2)29(36)27(21-10-8-7-9-11-21)22-14-16-34(17-15-22)25-13-12-23(18-24(25)30)31-28(35)26-19(3)32-37-20(26)4/h7-13,18,22,27H,5-6,14-17H2,1-4H3,(H,31,35).

What are the key properties of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 506.62 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 16667135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).