4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide

C27H35FN2O3 — CID 100683737

About 4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide

4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide (PubChem CID 100683737) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide
• PubChem CID: 100683737
• Molecular Formula: C27H35FN2O3
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.26
• IUPAC Name: 4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide
• SMILES: C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1
• InChI: InChI=1S/C27H35FN2O3/c1-21-5-2-3-16-30(21)17-4-18-33-25-12-10-24(11-13-25)29-26(31)27(14-19-32-20-15-27)22-6-8-23(28)9-7-22/h6-13,21H,2-5,14-20H2,1H3,(H,29,31)/t21-/m1/s1
• InChIKey: IZJYKFQFFWEUOJ-OAQYLSRUSA-N
• XLogP: 5.16
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide?

The IUPAC name of 4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide (CID 100683737) is 4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide.

What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide?

The canonical SMILES for 4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide is C[C@@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1.

What is the InChIKey of 4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide?

The InChIKey is IZJYKFQFFWEUOJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-21-5-2-3-16-30(21)17-4-18-33-25-12-10-24(11-13-25)29-26(31)27(14-19-32-20-15-27)22-6-8-23(28)9-7-22/h6-13,21H,2-5,14-20H2,1H3,(H,29,31)/t21-/m1/s1.

What are the key properties of 4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide?

4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide has a molecular weight of 454.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 100683737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).