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

C31H46F2N4O — CID 118586546

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

N-[3-[(3R,5S)-3,5-diethylpiperidin-1-yl]propyl]-1-[[2-(2,6-difluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide (PubChem CID 118586546) has the molecular formula C31H46F2N4O and a molecular weight of 528.73 g/mol. Its IUPAC name is N-[3-[(3R,5S)-3,5-diethylpiperidin-1-yl]propyl]-1-[[2-(2,6-difluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3R,5S)-3,5-diethylpiperidin-1-yl]propyl]-1-[[2-(2,6-difluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 118586546
• Molecular Formula: C31H46F2N4O
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.36
• IUPAC Name: N-[3-[(3R,5S)-3,5-diethylpiperidin-1-yl]propyl]-1-[[2-(2,6-difluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide
• SMILES: CC[C@@H]1C[C@H](CC)CN(CCCNC(=O)C2CCN(CC3=C(C)CCC(c4c(F)cccc4F)=N3)CC2)C1
• InChI: InChI=1S/C31H46F2N4O/c1-4-23-18-24(5-2)20-37(19-23)15-7-14-34-31(38)25-12-16-36(17-13-25)21-29-22(3)10-11-28(35-29)30-26(32)8-6-9-27(30)33/h6,8-9,23-25H,4-5,7,10-21H2,1-3H3,(H,34,38)/t23-,24+
• InChIKey: MNEBTLYNBAQBLY-PSWAGMNNSA-N
• XLogP: 5.80
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	5.80
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-diethylpiperidin-1-yl]propyl]-1-[[2-(2,6-difluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[3-[(3R,5S)-3,5-diethylpiperidin-1-yl]propyl]-1-[[2-(2,6-difluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide (CID 118586546) is N-[3-[(3R,5S)-3,5-diethylpiperidin-1-yl]propyl]-1-[[2-(2,6-difluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[3-[(3R,5S)-3,5-diethylpiperidin-1-yl]propyl]-1-[[2-(2,6-difluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide is CC[C@@H]1C[C@H](CC)CN(CCCNC(=O)C2CCN(CC3=C(C)CCC(c4c(F)cccc4F)=N3)CC2)C1.

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

The InChIKey is MNEBTLYNBAQBLY-PSWAGMNNSA-N. The full InChI is InChI=1S/C31H46F2N4O/c1-4-23-18-24(5-2)20-37(19-23)15-7-14-34-31(38)25-12-16-36(17-13-25)21-29-22(3)10-11-28(35-29)30-26(32)8-6-9-27(30)33/h6,8-9,23-25H,4-5,7,10-21H2,1-3H3,(H,34,38)/t23-,24+.

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

N-[3-[(3R,5S)-3,5-diethylpiperidin-1-yl]propyl]-1-[[2-(2,6-difluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide has a molecular weight of 528.73 g/mol, XLogP of 5.80, 10 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-diethylpiperidin-1-yl]propyl]-1-[[2-(2,6-difluorophenyl)-5-methyl-3,4-dihydropyridin-6-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 118586546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).