1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide

C38H36F3N3O8 — CID 91366460

IUPAC1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide
SMILESCC(=O)CNC(=O)C1=C(O)c2cc(-c3cccnc3)ccc2C(C)(C)C1=O.CC(=O)CNC(=O)C1=C(O)c2cc(C(F)(F)F)ccc2C(C)(C)C1=O
InChIInChI=1S/C21H20N2O4.C17H16F3NO4/c1-12(24)10-23-20(27)17-18(25)15-9-13(14-5-4-8-22-11-14)6-7-16(15)21(2,3)19(17)26;1-8(22)7-21-15(25)12-13(23)10-6-9(17(18,19)20)4-5-11(10)16(2,3)14(12)24/h4-9,11,25H,10H2,1-3H3,(H,23,27);4-6,23H,7H2,1-3H3,(H,21,25)
InChIKeyOQEYNLMTKIFJSE-UHFFFAOYSA-N
MW719.71 g/mol
LogP5.12
Rot. Bonds7

About 1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide

1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide (PubChem CID 91366460) has the molecular formula C38H36F3N3O8 and a molecular weight of 719.71 g/mol. Its IUPAC name is 1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide
PubChem CID91366460
Molecular FormulaC38H36F3N3O8
Molecular Weight719.71 g/mol
Exact Mass719.25
IUPAC Name1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide
SMILESCC(=O)CNC(=O)C1=C(O)c2cc(-c3cccnc3)ccc2C(C)(C)C1=O.CC(=O)CNC(=O)C1=C(O)c2cc(C(F)(F)F)ccc2C(C)(C)C1=O
InChIInChI=1S/C21H20N2O4.C17H16F3NO4/c1-12(24)10-23-20(27)17-18(25)15-9-13(14-5-4-8-22-11-14)6-7-16(15)21(2,3)19(17)26;1-8(22)7-21-15(25)12-13(23)10-6-9(17(18,19)20)4-5-11(10)16(2,3)14(12)24/h4-9,11,25H,10H2,1-3H3,(H,23,27);4-6,23H,7H2,1-3H3,(H,21,25)
InChIKeyOQEYNLMTKIFJSE-UHFFFAOYSA-N
XLogP5.12
TPSA179.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.71
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide?
The IUPAC name of 1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide (CID 91366460) is 1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide.
What is the SMILES notation for 1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide?
The canonical SMILES for 1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide is CC(=O)CNC(=O)C1=C(O)c2cc(-c3cccnc3)ccc2C(C)(C)C1=O.CC(=O)CNC(=O)C1=C(O)c2cc(C(F)(F)F)ccc2C(C)(C)C1=O.
What is the InChIKey of 1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide?
The InChIKey is OQEYNLMTKIFJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4.C17H16F3NO4/c1-12(24)10-23-20(27)17-18(25)15-9-13(14-5-4-8-22-11-14)6-7-16(15)21(2,3)19(17)26;1-8(22)7-21-15(25)12-13(23)10-6-9(17(18,19)20)4-5-11(10)16(2,3)14(12)24/h4-9,11,25H,10H2,1-3H3,(H,23,27);4-6,23H,7H2,1-3H3,(H,21,25).
What are the key properties of 1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide?
1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide has a molecular weight of 719.71 g/mol, XLogP of 5.12, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-pyridin-3-ylnaphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-7-(trifluoromethyl)naphthalene-2-carboxamide is sourced from PubChem (CID 91366460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).