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

C26H26F4N2O4 — CID 147049868

IUPAC2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCOC1=CC(=O)CC=C1c1ccc(CC(=O)Nc2cnc(C(C)(C)CO)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C26H26F4N2O4/c1-4-36-22-12-18(34)7-8-19(22)15-5-6-16(21(27)9-15)10-23(35)32-17-11-20(26(28,29)30)24(31-13-17)25(2,3)14-33/h5-6,8-9,11-13,33H,4,7,10,14H2,1-3H3,(H,32,35)
InChIKeyBBBZDHDNHFARTB-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.97
Rot. Bonds8

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

2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 147049868) has the molecular formula C26H26F4N2O4 and a molecular weight of 506.50 g/mol. Its IUPAC name is 2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID147049868
Molecular FormulaC26H26F4N2O4
Molecular Weight506.50 g/mol
Exact Mass506.18
IUPAC Name2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCOC1=CC(=O)CC=C1c1ccc(CC(=O)Nc2cnc(C(C)(C)CO)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C26H26F4N2O4/c1-4-36-22-12-18(34)7-8-19(22)15-5-6-16(21(27)9-15)10-23(35)32-17-11-20(26(28,29)30)24(31-13-17)25(2,3)14-33/h5-6,8-9,11-13,33H,4,7,10,14H2,1-3H3,(H,32,35)
InChIKeyBBBZDHDNHFARTB-UHFFFAOYSA-N
XLogP4.97
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 149460175
2-[2-fluoro-4-[5-(1-fluoroethenyl)-6-methyl-3-pyridinyl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 166877140
N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
CID 78426610
N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
CID 78427305
2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 90435613
1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea
CID 148672166
2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide
CID 147417432
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
CID 78427301
2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 166877167
N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(4-ethoxy-6-oxo-3H-pyridin-3-yl)-2-fluorophenyl]acetamide
CID 139208329
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide
CID 123535023
2-[2-fluoro-4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 147259300

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 147049868) is 2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide is CCOC1=CC(=O)CC=C1c1ccc(CC(=O)Nc2cnc(C(C)(C)CO)c(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is BBBZDHDNHFARTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N2O4/c1-4-36-22-12-18(34)7-8-19(22)15-5-6-16(21(27)9-15)10-23(35)32-17-11-20(26(28,29)30)24(31-13-17)25(2,3)14-33/h5-6,8-9,11-13,33H,4,7,10,14H2,1-3H3,(H,32,35).
What are the key properties of 2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 506.50 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[6-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 147049868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).