N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide

C29H43FN4O — CID 118586552

About N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide

N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide (PubChem CID 118586552) has the molecular formula C29H43FN4O and a molecular weight of 482.69 g/mol. Its IUPAC name is N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 118586552
• Molecular Formula: C29H43FN4O
• Molecular Weight: 482.69 g/mol
• Exact Mass: 482.34
• IUPAC Name: N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide
• SMILES: CC1=C(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)N=C(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C29H43FN4O/c1-21-17-22(2)19-34(18-21)14-4-13-31-29(35)25-11-15-33(16-12-25)20-28-23(3)5-10-27(32-28)24-6-8-26(30)9-7-24/h6-9,21-22,25H,4-5,10-20H2,1-3H3,(H,31,35)/t21-,22+
• InChIKey: NVUNEDPMTIFHIJ-SZPZYZBQSA-N
• XLogP: 4.88
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.69
LogP ≤ 5	4.88
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 N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide (CID 118586552) is N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide is CC1=C(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)N=C(c2ccc(F)cc2)CC1.

What is the InChIKey of N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide?

The InChIKey is NVUNEDPMTIFHIJ-SZPZYZBQSA-N. The full InChI is InChI=1S/C29H43FN4O/c1-21-17-22(2)19-34(18-21)14-4-13-31-29(35)25-11-15-33(16-12-25)20-28-23(3)5-10-27(32-28)24-6-8-26(30)9-7-24/h6-9,21-22,25H,4-5,10-20H2,1-3H3,(H,31,35)/t21-,22+.

What are the key properties of N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide?

N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide has a molecular weight of 482.69 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 118586552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).