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

C42H46FN3O6 — CID 18174108

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

N-(4-fluorophenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 18174108) has the molecular formula C42H46FN3O6 and a molecular weight of 707.84 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 18174108
• Molecular Formula: C42H46FN3O6
• Molecular Weight: 707.84 g/mol
• Exact Mass: 707.34
• IUPAC Name: N-(4-fluorophenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• SMILES: COc1cc(-c2cccc(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(F)cc4)CC3)c2)cc(OC)c1OC
• InChI: InChI=1S/C42H46FN3O6/c1-47-37-22-31(23-38(48-2)41(37)51-5)30-9-7-8-28(20-30)26-45-18-15-35(16-19-45)46(34-12-10-33(43)11-13-34)27-29-14-17-44-36(21-29)32-24-39(49-3)42(52-6)40(25-32)50-4/h7-14,17,20-25,35H,15-16,18-19,26-27H2,1-6H3
• InChIKey: BXLIBFOASBPAEF-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 74.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.84
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(4-fluorophenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 18174108) is N-(4-fluorophenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

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

The canonical SMILES for N-(4-fluorophenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2cccc(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(F)cc4)CC3)c2)cc(OC)c1OC.

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

The InChIKey is BXLIBFOASBPAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46FN3O6/c1-47-37-22-31(23-38(48-2)41(37)51-5)30-9-7-8-28(20-30)26-45-18-15-35(16-19-45)46(34-12-10-33(43)11-13-34)27-29-14-17-44-36(21-29)32-24-39(49-3)42(52-6)40(25-32)50-4/h7-14,17,20-25,35H,15-16,18-19,26-27H2,1-6H3.

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

N-(4-fluorophenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 707.84 g/mol, XLogP of 8.28, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18174108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).