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

C41H44F2N4 — CID 21352403

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

N-(3,4-difluorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21352403) has the molecular formula C41H44F2N4 and a molecular weight of 630.83 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 21352403
• Molecular Formula: C41H44F2N4
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.35
• IUPAC Name: N-(3,4-difluorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• SMILES: Cc1cc(-c2cncc(CN3CCC(N(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(F)c(F)c4)CC3)c2)cc(C)c1C
• InChI: InChI=1S/C41H44F2N4/c1-26-15-34(16-27(2)30(26)5)36-19-33(22-44-23-36)24-46-13-10-37(11-14-46)47(38-7-8-39(42)40(43)21-38)25-32-9-12-45-41(20-32)35-17-28(3)31(6)29(4)18-35/h7-9,12,15-23,37H,10-11,13-14,24-25H2,1-6H3
• InChIKey: ZTUGLDUZHWORMW-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(3,4-difluorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 21352403) is N-(3,4-difluorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

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

The canonical SMILES for N-(3,4-difluorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine is Cc1cc(-c2cncc(CN3CCC(N(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(F)c(F)c4)CC3)c2)cc(C)c1C.

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

The InChIKey is ZTUGLDUZHWORMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F2N4/c1-26-15-34(16-27(2)30(26)5)36-19-33(22-44-23-36)24-46-13-10-37(11-14-46)47(38-7-8-39(42)40(43)21-38)25-32-9-12-45-41(20-32)35-17-28(3)31(6)29(4)18-35/h7-9,12,15-23,37H,10-11,13-14,24-25H2,1-6H3.

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

N-(3,4-difluorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 630.83 g/mol, XLogP of 9.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).