N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C32H41FN2O2 — CID 142203540

About N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 142203540) has the molecular formula C32H41FN2O2 and a molecular weight of 504.69 g/mol. Its IUPAC name is N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 142203540
• Molecular Formula: C32H41FN2O2
• Molecular Weight: 504.69 g/mol
• Exact Mass: 504.32
• IUPAC Name: N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: C=C(/C=C\C=C(C)C)OC(CCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C32H41FN2O2/c1-23(2)8-6-9-25(5)37-31(27-12-14-29(33)15-13-27)18-21-35-19-16-26(17-20-35)28-10-7-11-30(22-28)34-32(36)24(3)4/h6-15,22,24,26,31H,5,16-21H2,1-4H3,(H,34,36)/b9-6-
• InChIKey: WMUZEIPGKJGTRP-TWGQIWQCSA-N
• XLogP: 7.78
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 142203540) is N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is C=C(/C=C\C=C(C)C)OC(CCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)c1ccc(F)cc1.

What is the InChIKey of N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The InChIKey is WMUZEIPGKJGTRP-TWGQIWQCSA-N. The full InChI is InChI=1S/C32H41FN2O2/c1-23(2)8-6-9-25(5)37-31(27-12-14-29(33)15-13-27)18-21-35-19-16-26(17-20-35)28-10-7-11-30(22-28)34-32(36)24(3)4/h6-15,22,24,26,31H,5,16-21H2,1-4H3,(H,34,36)/b9-6-.

What are the key properties of N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 504.69 g/mol, XLogP of 7.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(4-fluorophenyl)-3-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]oxypropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 142203540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).