2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide

C27H33F3N4O3 — CID 166696740

IUPAC2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide
SMILESCN1CCC(C2OC2C(O)(c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)C2CCN(C)CC2)CC1
InChIInChI=1S/C27H33F3N4O3/c1-33-10-6-16(7-11-33)24-25(37-24)27(36,17-8-12-34(2)13-9-17)21-4-3-5-22(31-21)32-26(35)23-19(29)14-18(28)15-20(23)30/h3-5,14-17,24-25,36H,6-13H2,1-2H3,(H,31,32,35)
InChIKeyGQIWICXQFXEOMK-UHFFFAOYSA-N
MW518.58 g/mol
LogP3.39
Rot. Bonds6

About 2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide

2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide (PubChem CID 166696740) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide
PubChem CID166696740
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC Name2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide
SMILESCN1CCC(C2OC2C(O)(c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)C2CCN(C)CC2)CC1
InChIInChI=1S/C27H33F3N4O3/c1-33-10-6-16(7-11-33)24-25(37-24)27(36,17-8-12-34(2)13-9-17)21-4-3-5-22(31-21)32-26(35)23-19(29)14-18(28)15-20(23)30/h3-5,14-17,24-25,36H,6-13H2,1-2H3,(H,31,32,35)
InChIKeyGQIWICXQFXEOMK-UHFFFAOYSA-N
XLogP3.39
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide?
The IUPAC name of 2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide (CID 166696740) is 2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide.
What is the SMILES notation for 2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide?
The canonical SMILES for 2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide is CN1CCC(C2OC2C(O)(c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)C2CCN(C)CC2)CC1.
What is the InChIKey of 2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide?
The InChIKey is GQIWICXQFXEOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-33-10-6-16(7-11-33)24-25(37-24)27(36,17-8-12-34(2)13-9-17)21-4-3-5-22(31-21)32-26(35)23-19(29)14-18(28)15-20(23)30/h3-5,14-17,24-25,36H,6-13H2,1-2H3,(H,31,32,35).
What are the key properties of 2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide?
2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide has a molecular weight of 518.58 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluoro-N-[6-[hydroxy-(1-methylpiperidin-4-yl)-[3-(1-methylpiperidin-4-yl)oxiran-2-yl]methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 166696740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).