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

C42H46ClN3 — CID 21352447

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

N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21352447) has the molecular formula C42H46ClN3 and a molecular weight of 628.30 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 21352447
• Molecular Formula: C42H46ClN3
• Molecular Weight: 628.30 g/mol
• Exact Mass: 627.34
• IUPAC Name: N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• SMILES: Cc1cc(-c2cccc(CN(c3ccc(Cl)cc3)C3CCN(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)CC3)c2)cc(C)c1C
• InChI: InChI=1S/C42H46ClN3/c1-28-20-37(21-29(2)32(28)5)36-9-7-8-34(24-36)27-46(40-12-10-39(43)11-13-40)41-15-18-45(19-16-41)26-35-14-17-44-42(25-35)38-22-30(3)33(6)31(4)23-38/h7-14,17,20-25,41H,15-16,18-19,26-27H2,1-6H3
• InChIKey: GTGVCBRCGIXKGC-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.30
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 21352447) is N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

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

The canonical SMILES for N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is Cc1cc(-c2cccc(CN(c3ccc(Cl)cc3)C3CCN(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)CC3)c2)cc(C)c1C.

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

The InChIKey is GTGVCBRCGIXKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClN3/c1-28-20-37(21-29(2)32(28)5)36-9-7-8-34(24-36)27-46(40-12-10-39(43)11-13-40)41-15-18-45(19-16-41)26-35-14-17-44-42(25-35)38-22-30(3)33(6)31(4)23-38/h7-14,17,20-25,41H,15-16,18-19,26-27H2,1-6H3.

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

N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 628.30 g/mol, XLogP of 10.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).