1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

About 1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (PubChem CID 161333422) has the molecular formula C39H44Cl3FN4 and a molecular weight of 694.17 g/mol. Its IUPAC name is 1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.

Molecular Properties

Compound Name	1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
PubChem CID	161333422
Molecular Formula	C39H44Cl3FN4
Molecular Weight	694.17 g/mol
Exact Mass	692.26
IUPAC Name	1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
SMILES	Cc1ccc(N(Cc2ccnc(-c3cc(C)c(C)c(C)c3)c2)C2CCN(Cc3ccnc(-c4cccc(F)c4)c3)CC2)cc1.Cl.Cl.Cl
InChI	InChI=1S/C39H41FN4.3ClH/c1-27-8-10-36(11-9-27)44(26-32-13-17-42-39(23-32)34-20-28(2)30(4)29(3)21-34)37-14-18-43(19-15-37)25-31-12-16-41-38(22-31)33-6-5-7-35(40)24-33;;;/h5-13,16-17,20-24,37H,14-15,18-19,25-26H2,1-4H3;3*1H
InChIKey	UTXXAMZBOOYUEL-UHFFFAOYSA-N
XLogP	10.12
TPSA	32.26 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.17
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (CID 161333422) is 1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.

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

The canonical SMILES for 1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is Cc1ccc(N(Cc2ccnc(-c3cc(C)c(C)c(C)c3)c2)C2CCN(Cc3ccnc(-c4cccc(F)c4)c3)CC2)cc1.Cl.Cl.Cl.

What is the InChIKey of 1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?

The InChIKey is UTXXAMZBOOYUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN4.3ClH/c1-27-8-10-36(11-9-27)44(26-32-13-17-42-39(23-32)34-20-28(2)30(4)29(3)21-34)37-14-18-43(19-15-37)25-31-12-16-41-38(22-31)33-6-5-7-35(40)24-33;;;/h5-13,16-17,20-24,37H,14-15,18-19,25-26H2,1-4H3;3*1H.

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

1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride has a molecular weight of 694.17 g/mol, XLogP of 10.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is sourced from PubChem (CID 161333422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).