8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one

C21H15F3N4O2 — CID 162559217

IUPAC8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one
SMILESO=c1cc(-c2cccc(C(F)(F)F)c2)[nH]c2c(N(O)Nc3ccccn3)cccc12
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)14-6-3-5-13(11-14)16-12-18(29)15-7-4-8-17(20(15)26-16)28(30)27-19-9-1-2-10-25-19/h1-12,30H,(H,25,27)(H,26,29)
InChIKeyCTYZIXYQJVYBKR-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.83
Rot. Bonds4

About 8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one

8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one (PubChem CID 162559217) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one
PubChem CID162559217
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one
SMILESO=c1cc(-c2cccc(C(F)(F)F)c2)[nH]c2c(N(O)Nc3ccccn3)cccc12
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)14-6-3-5-13(11-14)16-12-18(29)15-7-4-8-17(20(15)26-16)28(30)27-19-9-1-2-10-25-19/h1-12,30H,(H,25,27)(H,26,29)
InChIKeyCTYZIXYQJVYBKR-UHFFFAOYSA-N
XLogP4.83
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one
CID 58552922
2-[3-(trifluoromethyl)phenyl]pyridin-3-ol
CID 53218025
2-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine
CID 133089697
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridin-2-ylurea
CID 141145746
2-[3-(trifluoromethyl)phenyl]-1H-indole-4-carboxamide
CID 22014955
3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid
CID 22764372
1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea
CID 52521709
phenyl-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methanol
CID 46942875
2-phenyl-7-(trifluoromethyl)thiochromen-4-one
CID 154712014
8-fluoro-2-(4-hydroxyphenyl)-1H-quinolin-4-one
CID 66650720
N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]pyridine-2-carboxamide
CID 45255149
4-oxo-N-(1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-1H-quinoline-8-carboxamide
CID 45254742

Frequently Asked Questions

What is the IUPAC name of 8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
The IUPAC name of 8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one (CID 162559217) is 8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
The canonical SMILES for 8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one is O=c1cc(-c2cccc(C(F)(F)F)c2)[nH]c2c(N(O)Nc3ccccn3)cccc12.
What is the InChIKey of 8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
The InChIKey is CTYZIXYQJVYBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c22-21(23,24)14-6-3-5-13(11-14)16-12-18(29)15-7-4-8-17(20(15)26-16)28(30)27-19-9-1-2-10-25-19/h1-12,30H,(H,25,27)(H,26,29).
What are the key properties of 8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one has a molecular weight of 412.37 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 162559217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).