N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide

C27H28F3N3O5 — CID 134609464

IUPACN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cn(C)c2=O)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C27H28F3N3O5/c1-16-3-4-20(31-25(35)22-13-19(27(28,29)30)15-33(2)26(22)36)14-21(16)18-11-23(17-5-8-37-9-6-17)32-24(12-18)38-10-7-34/h3-4,11-15,17,34H,5-10H2,1-2H3,(H,31,35)
InChIKeyGWHPTBUZZCQFCD-UHFFFAOYSA-N
MW531.53 g/mol
LogP4.29
Rot. Bonds7

About N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 134609464) has the molecular formula C27H28F3N3O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID134609464
Molecular FormulaC27H28F3N3O5
Molecular Weight531.53 g/mol
Exact Mass531.20
IUPAC NameN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cn(C)c2=O)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C27H28F3N3O5/c1-16-3-4-20(31-25(35)22-13-19(27(28,29)30)15-33(2)26(22)36)14-21(16)18-11-23(17-5-8-37-9-6-17)32-24(12-18)38-10-7-34/h3-4,11-15,17,34H,5-10H2,1-2H3,(H,31,35)
InChIKeyGWHPTBUZZCQFCD-UHFFFAOYSA-N
XLogP4.29
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide (CID 134609464) is N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)cn(C)c2=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]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is GWHPTBUZZCQFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5/c1-16-3-4-20(31-25(35)22-13-19(27(28,29)30)15-33(2)26(22)36)14-21(16)18-11-23(17-5-8-37-9-6-17)32-24(12-18)38-10-7-34/h3-4,11-15,17,34H,5-10H2,1-2H3,(H,31,35).
What are the key properties of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 531.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-methyl-2-oxo-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 134609464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).