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

C39H41FN4O4 — CID 18174128

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

1-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 18174128) has the molecular formula C39H41FN4O4 and a molecular weight of 648.78 g/mol. Its IUPAC name is 1-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 18174128
• Molecular Formula: C39H41FN4O4
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.31
• IUPAC Name: 1-[[2-(2-fluorophenyl)-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(-c4ccccc4F)c3)CC2)cc1
• InChI: InChI=1S/C39H41FN4O4/c1-45-32-11-9-30(10-12-32)44(26-28-14-17-41-35(21-28)29-23-37(46-2)39(48-4)38(24-29)47-3)31-15-19-43(20-16-31)25-27-13-18-42-36(22-27)33-7-5-6-8-34(33)40/h5-14,17-18,21-24,31H,15-16,19-20,25-26H2,1-4H3
• InChIKey: INGPIEHKLVBTPN-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 69.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	7.66
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-(2-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?

The IUPAC name of 1-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 18174128) is 1-[[2-(2-fluorophenyl)-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-(2-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?

The canonical SMILES for 1-[[2-(2-fluorophenyl)-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(-c4ccccc4F)c3)CC2)cc1.

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

The InChIKey is INGPIEHKLVBTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN4O4/c1-45-32-11-9-30(10-12-32)44(26-28-14-17-41-35(21-28)29-23-37(46-2)39(48-4)38(24-29)47-3)31-15-19-43(20-16-31)25-27-13-18-42-36(22-27)33-7-5-6-8-34(33)40/h5-14,17-18,21-24,31H,15-16,19-20,25-26H2,1-4H3.

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

1-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 648.78 g/mol, XLogP of 7.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18174128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).