2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide

C25H24F4N2O4 — CID 147904752

IUPAC2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCOC1=CC(c2ccc(CC(=O)Nc3cnc(C(C)(C)O)c(C(F)(F)F)c3)c(F)c2)=CCC1=O
InChIInChI=1S/C25H24F4N2O4/c1-4-35-21-10-15(7-8-20(21)32)14-5-6-16(19(26)9-14)11-22(33)31-17-12-18(25(27,28)29)23(30-13-17)24(2,3)34/h5-7,9-10,12-13,34H,4,8,11H2,1-3H3,(H,31,33)
InChIKeyIEYUOJCZBPVKFE-UHFFFAOYSA-N
MW492.47 g/mol
LogP4.92
Rot. Bonds7

About 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 147904752) has the molecular formula C25H24F4N2O4 and a molecular weight of 492.47 g/mol. Its IUPAC name is 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID147904752
Molecular FormulaC25H24F4N2O4
Molecular Weight492.47 g/mol
Exact Mass492.17
IUPAC Name2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCOC1=CC(c2ccc(CC(=O)Nc3cnc(C(C)(C)O)c(C(F)(F)F)c3)c(F)c2)=CCC1=O
InChIInChI=1S/C25H24F4N2O4/c1-4-35-21-10-15(7-8-20(21)32)14-5-6-16(19(26)9-14)11-22(33)31-17-12-18(25(27,28)29)23(30-13-17)24(2,3)34/h5-7,9-10,12-13,34H,4,8,11H2,1-3H3,(H,31,33)
InChIKeyIEYUOJCZBPVKFE-UHFFFAOYSA-N
XLogP4.92
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US9840501, Example 53
CID 118484370
US9840501, Example 33
CID 118485041
US9789100, Example 1
CID 139208320
7-[(2-acetyl-4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 54679136
Tert-butyl [2-({4-[3-fluoro-5-(hydroxymethyl)pyridin-2-yl]benzoyl}amino)phenyl]carbamate
CID 59248908
2-(4-(5-ethoxy-6-oxo-1,6-dihydropyridin-3-yl)-2-fluorophenyl)-N-(6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyridine-3-yl) acetamide
CID 78426330
2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[6-ethoxy-5-(trifluoromethyl)pyridin-3-yl]acetamide
CID 78426331
2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyridin-3-yl]acetamide
CID 78427025
2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-3-yl]acetamide
CID 78427172
prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate
CID 89093642
N-(6-ethoxy-5-(trifluoromethyl)pyridin-3-yl)-2-(4-(5-ethoxy-6-oxo-1,6-dihydropyridin-3-yl)-2-fluorophenyl)acetamide, hydrochloride
CID 90422510
4-hydroxy-3-(2,4,6-trifluorophenyl)-1H-1,5-naphthyridin-2-one
CID 91504246

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 147904752) is 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide is CCOC1=CC(c2ccc(CC(=O)Nc3cnc(C(C)(C)O)c(C(F)(F)F)c3)c(F)c2)=CCC1=O.
What is the InChIKey of 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is IEYUOJCZBPVKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O4/c1-4-35-21-10-15(7-8-20(21)32)14-5-6-16(19(26)9-14)11-22(33)31-17-12-18(25(27,28)29)23(30-13-17)24(2,3)34/h5-7,9-10,12-13,34H,4,8,11H2,1-3H3,(H,31,33).
What are the key properties of 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 492.47 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 147904752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).