4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide

C₃₂H₃₅FN₄O₂ — CID 68886618

About 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide

4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide (PubChem CID 68886618) has the molecular formula C₃₂H₃₅FN₄O₂ and a molecular weight of 526.66 g/mol. Its IUPAC name is 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide
• PubChem CID: 68886618
• Molecular Formula: C₃₂H₃₅FN₄O₂
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.27
• IUPAC Name: 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide
• SMILES: Cc1cnc(CN(Cc2ccc(C(N)=O)cc2CO)Cc2ncccc2CC(C)c2ccc(F)cc2)c(C)c1
• InChI: InChI=1S/C32H35FN4O2/c1-21-13-23(3)30(36-16-21)18-37(17-27-7-6-26(32(34)39)15-28(27)20-38)19-31-25(5-4-12-35-31)14-22(2)24-8-10-29(33)11-9-24/h4-13,15-16,22,38H,14,17-20H2,1-3H3,(H2,34,39)
• InChIKey: OQPOEAXNFOQLOB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide?

The IUPAC name of 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide (CID 68886618) is 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide.

What is the SMILES notation for 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide?

The canonical SMILES for 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide is Cc1cnc(CN(Cc2ccc(C(N)=O)cc2CO)Cc2ncccc2CC(C)c2ccc(F)cc2)c(C)c1.

What is the InChIKey of 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide?

The InChIKey is OQPOEAXNFOQLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-21-13-23(3)30(36-16-21)18-37(17-27-7-6-26(32(34)39)15-28(27)20-38)19-31-25(5-4-12-35-31)14-22(2)24-8-10-29(33)11-9-24/h4-13,15-16,22,38H,14,17-20H2,1-3H3,(H2,34,39).

What are the key properties of 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide?

4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide has a molecular weight of 526.66 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide is sourced from PubChem (CID 68886618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 68886618 — identifiers, structure, computed properties (public domain)

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