N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide

C25H22F6N2O4 — CID 78427305

IUPACN-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
SMILESCCOc1cc(-c2ccc(CC(=O)Nc3ccc(CC(F)(F)CO)c(C(F)(F)F)c3)c(F)c2)c[nH]c1=O
InChIInChI=1S/C25H22F6N2O4/c1-2-37-21-8-17(12-32-23(21)36)14-3-4-15(20(26)7-14)9-22(35)33-18-6-5-16(11-24(27,28)13-34)19(10-18)25(29,30)31/h3-8,10,12,34H,2,9,11,13H2,1H3,(H,32,36)(H,33,35)
InChIKeyJZVWPDCTWNMSBO-UHFFFAOYSA-N
MW528.45 g/mol
LogP4.95
Rot. Bonds9

About N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide

N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide (PubChem CID 78427305) has the molecular formula C25H22F6N2O4 and a molecular weight of 528.45 g/mol. Its IUPAC name is N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
PubChem CID78427305
Molecular FormulaC25H22F6N2O4
Molecular Weight528.45 g/mol
Exact Mass528.15
IUPAC NameN-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
SMILESCCOc1cc(-c2ccc(CC(=O)Nc3ccc(CC(F)(F)CO)c(C(F)(F)F)c3)c(F)c2)c[nH]c1=O
InChIInChI=1S/C25H22F6N2O4/c1-2-37-21-8-17(12-32-23(21)36)14-3-4-15(20(26)7-14)9-22(35)33-18-6-5-16(11-24(27,28)13-34)19(10-18)25(29,30)31/h3-8,10,12,34H,2,9,11,13H2,1H3,(H,32,36)(H,33,35)
InChIKeyJZVWPDCTWNMSBO-UHFFFAOYSA-N
XLogP4.95
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
CID 78427301
2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-3-fluorophenyl]-N-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]acetamide
CID 78427027
N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide
CID 175390634
[1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 175337681
N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
CID 144703335
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
2-(4-ethoxyphenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 24583920
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-(4-ethoxy-2-hydroxy-2,3-dihydropyridin-5-yl)-2-fluorophenyl]acetamide
CID 123535023
2-[4-(4-ethoxy-6-phenylmethoxy-3-pyridinyl)-3-fluorophenyl]-N-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]acetamide
CID 90423274
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide?
The IUPAC name of 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) is N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide?
The canonical SMILES for N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide is CCOc1cc(-c2ccc(CC(=O)Nc3ccc(CC(F)(F)CO)c(C(F)(F)F)c3)c(F)c2)c[nH]c1=O.
What is the InChIKey of N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide?
The InChIKey is JZVWPDCTWNMSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N2O4/c1-2-37-21-8-17(12-32-23(21)36)14-3-4-15(20(26)7-14)9-22(35)33-18-6-5-16(11-24(27,28)13-34)19(10-18)25(29,30)31/h3-8,10,12,34H,2,9,11,13H2,1H3,(H,32,36)(H,33,35).
What are the key properties of N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide?
N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide has a molecular weight of 528.45 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 78427305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).