N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide

C26H26F3N3O5 — CID 138106773

IUPACN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)C2C=C(C(F)(F)F)C=NC2=O)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C26H26F3N3O5/c1-15-2-3-19(31-25(35)21-12-18(26(27,28)29)14-30-24(21)34)13-20(15)17-10-22(16-4-7-36-8-5-16)32-23(11-17)37-9-6-33/h2-3,10-14,16,21,33H,4-9H2,1H3,(H,31,35)
InChIKeyPUCGLVIAYGTMON-UHFFFAOYSA-N
MW517.50 g/mol
LogP3.98
Rot. Bonds7

About N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 138106773) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID138106773
Molecular FormulaC26H26F3N3O5
Molecular Weight517.50 g/mol
Exact Mass517.18
IUPAC NameN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)C2C=C(C(F)(F)F)C=NC2=O)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C26H26F3N3O5/c1-15-2-3-19(31-25(35)21-12-18(26(27,28)29)14-30-24(21)34)13-20(15)17-10-22(16-4-7-36-8-5-16)32-23(11-17)37-9-6-33/h2-3,10-14,16,21,33H,4-9H2,1H3,(H,31,35)
InChIKeyPUCGLVIAYGTMON-UHFFFAOYSA-N
XLogP3.98
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 138106773) is N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide is Cc1ccc(NC(=O)C2C=C(C(F)(F)F)C=NC2=O)cc1-c1cc(OCCO)nc(C2CCOCC2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is PUCGLVIAYGTMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-15-2-3-19(31-25(35)21-12-18(26(27,28)29)14-30-24(21)34)13-20(15)17-10-22(16-4-7-36-8-5-16)32-23(11-17)37-9-6-33/h2-3,10-14,16,21,33H,4-9H2,1H3,(H,31,35).
What are the key properties of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 517.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 138106773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).