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

C43H48Cl2F3N3O7 — CID 18174111

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

N-[4-(trifluoromethoxy)phenyl]-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride (PubChem CID 18174111) has the molecular formula C43H48Cl2F3N3O7 and a molecular weight of 846.77 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-(trifluoromethoxy)phenyl]-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
• PubChem CID: 18174111
• Molecular Formula: C43H48Cl2F3N3O7
• Molecular Weight: 846.77 g/mol
• Exact Mass: 845.28
• IUPAC Name: N-[4-(trifluoromethoxy)phenyl]-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
• SMILES: COc1cc(-c2cccc(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(OC)c1OC.Cl.Cl
• InChI: InChI=1S/C43H46F3N3O7.2ClH/c1-50-37-22-31(23-38(51-2)41(37)54-5)30-9-7-8-28(20-30)26-48-18-15-34(16-19-48)49(33-10-12-35(13-11-33)56-43(44,45)46)27-29-14-17-47-36(21-29)32-24-39(52-3)42(55-6)40(25-32)53-4;;/h7-14,17,20-25,34H,15-16,18-19,26-27H2,1-6H3;2*1H
• InChIKey: DCLWQSJVSRWMFF-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 83.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.77
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride (CID 18174111) is N-[4-(trifluoromethoxy)phenyl]-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride.

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

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

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

The InChIKey is DCLWQSJVSRWMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F3N3O7.2ClH/c1-50-37-22-31(23-38(51-2)41(37)54-5)30-9-7-8-28(20-30)26-48-18-15-34(16-19-48)49(33-10-12-35(13-11-33)56-43(44,45)46)27-29-14-17-47-36(21-29)32-24-39(52-3)42(55-6)40(25-32)53-4;;/h7-14,17,20-25,34H,15-16,18-19,26-27H2,1-6H3;2*1H.

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

N-[4-(trifluoromethoxy)phenyl]-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride has a molecular weight of 846.77 g/mol, XLogP of 9.88, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(trifluoromethoxy)phenyl]-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 18174111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).