1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C39H40F2N4O4 — CID 18174085

About 1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 18174085) has the molecular formula C39H40F2N4O4 and a molecular weight of 666.77 g/mol. Its IUPAC name is 1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 18174085
• Molecular Formula: C39H40F2N4O4
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.30
• IUPAC Name: 1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• SMILES: COc1ccc(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3ccnc(-c4ccc(F)c(F)c4)c3)CC2)cc1
• InChI: InChI=1S/C39H40F2N4O4/c1-46-32-8-6-30(7-9-32)45(25-27-12-16-43-36(20-27)29-22-37(47-2)39(49-4)38(23-29)48-3)31-13-17-44(18-14-31)24-26-11-15-42-35(19-26)28-5-10-33(40)34(41)21-28/h5-12,15-16,19-23,31H,13-14,17-18,24-25H2,1-4H3
• InChIKey: HOVBNSKSJDMGSG-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 69.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?

The IUPAC name of 1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 18174085) is 1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

What is the SMILES notation for 1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?

The canonical SMILES for 1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is COc1ccc(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3ccnc(-c4ccc(F)c(F)c4)c3)CC2)cc1.

What is the InChIKey of 1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?

The InChIKey is HOVBNSKSJDMGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N4O4/c1-46-32-8-6-30(7-9-32)45(25-27-12-16-43-36(20-27)29-22-37(47-2)39(49-4)38(23-29)48-3)31-13-17-44(18-14-31)24-26-11-15-42-35(19-26)28-5-10-33(40)34(41)21-28/h5-12,15-16,19-23,31H,13-14,17-18,24-25H2,1-4H3.

What are the key properties of 1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?

1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 666.77 g/mol, XLogP of 7.79, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18174085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).