N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide

C33H34F3N5O2 — CID 58396300

About N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide

N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58396300) has the molecular formula C33H34F3N5O2 and a molecular weight of 589.66 g/mol. Its IUPAC name is N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 58396300
• Molecular Formula: C33H34F3N5O2
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.27
• IUPAC Name: N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(CCCCN2CCCCC2)n1
• InChI: InChI=1S/C33H34F3N5O2/c1-23-21-26(39-31(42)24-9-7-10-25(22-24)33(34,35)36)13-14-29(23)43-32-27(11-8-16-38-32)28-15-17-37-30(40-28)12-3-6-20-41-18-4-2-5-19-41/h7-11,13-17,21-22H,2-6,12,18-20H2,1H3,(H,39,42)
• InChIKey: IVSVKMMWAIXQLW-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 58396300) is N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(CCCCN2CCCCC2)n1.

What is the InChIKey of N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is IVSVKMMWAIXQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O2/c1-23-21-26(39-31(42)24-9-7-10-25(22-24)33(34,35)36)13-14-29(23)43-32-27(11-8-16-38-32)28-15-17-37-30(40-28)12-3-6-20-41-18-4-2-5-19-41/h7-11,13-17,21-22H,2-6,12,18-20H2,1H3,(H,39,42).

What are the key properties of N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 589.66 g/mol, XLogP of 7.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[[3-[2-(4-piperidin-1-ylbutyl)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).