2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid

C24H17F3N2O4 — CID 166111742

IUPAC2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cc(C(F)(F)F)cc2c(=O)cc(-c3ccccn3)oc12
InChIInChI=1S/C24H17F3N2O4/c1-13(29-18-7-3-2-6-15(18)23(31)32)16-10-14(24(25,26)27)11-17-20(30)12-21(33-22(16)17)19-8-4-5-9-28-19/h2-13,29H,1H3,(H,31,32)
InChIKeyPMFZSMKABDFCNQ-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.75
Rot. Bonds5

About 2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid

2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (PubChem CID 166111742) has the molecular formula C24H17F3N2O4 and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
PubChem CID166111742
Molecular FormulaC24H17F3N2O4
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC Name2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cc(C(F)(F)F)cc2c(=O)cc(-c3ccccn3)oc12
InChIInChI=1S/C24H17F3N2O4/c1-13(29-18-7-3-2-6-15(18)23(31)32)16-10-14(24(25,26)27)11-17-20(30)12-21(33-22(16)17)19-8-4-5-9-28-19/h2-13,29H,1H3,(H,31,32)
InChIKeyPMFZSMKABDFCNQ-UHFFFAOYSA-N
XLogP5.75
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-(6-methyl-4-oxo-2-pyrrolo[1,2-a]pyrazin-1-ylchromen-8-yl)ethylamino]benzoic acid
CID 166146762
2-[1-(2-furo[2,3-c]pyridin-2-yl-6-methyl-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 166146519
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
2-[1-[2-(1,3-benzoxazol-4-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;fluoromethane;methanol
CID 166146720
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111250
2-[1-[6-methyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166035236
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146838

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (CID 166111742) is 2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1cc(C(F)(F)F)cc2c(=O)cc(-c3ccccn3)oc12.
What is the InChIKey of 2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The InChIKey is PMFZSMKABDFCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4/c1-13(29-18-7-3-2-6-15(18)23(31)32)16-10-14(24(25,26)27)11-17-20(30)12-21(33-22(16)17)19-8-4-5-9-28-19/h2-13,29H,1H3,(H,31,32).
What are the key properties of 2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid has a molecular weight of 454.40 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166111742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).