1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid

C18H12F3N3O4 — CID 174532607

IUPAC1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
SMILESNc1cc(NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N3O4/c19-18(20,21)9-5-10(22)7-11(6-9)23-17(28)24-8-13(16(26)27)15(25)12-3-1-2-4-14(12)24/h1-8H,22H2,(H,23,28)(H,26,27)
InChIKeyIDUVTZYRKWGDES-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.38
Rot. Bonds2

About 1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid

1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 174532607) has the molecular formula C18H12F3N3O4 and a molecular weight of 391.31 g/mol. Its IUPAC name is 1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID174532607
Molecular FormulaC18H12F3N3O4
Molecular Weight391.31 g/mol
Exact Mass391.08
IUPAC Name1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
SMILESNc1cc(NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N3O4/c19-18(20,21)9-5-10(22)7-11(6-9)23-17(28)24-8-13(16(26)27)15(25)12-3-1-2-4-14(12)24/h1-8H,22H2,(H,23,28)(H,26,27)
InChIKeyIDUVTZYRKWGDES-UHFFFAOYSA-N
XLogP3.38
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532542
1-[(2-ethylphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532573
1-[(4-methyl-2-pyridinyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532548
4-oxo-1-[(2-phenyl-1,3-benzoxazol-5-yl)carbamoyl]quinoline-3-carboxylic acid
CID 174519668
1-[(2-morpholin-4-ylphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532634
1-[[2-(4-methylphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174692298
1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174519555
1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174519567
1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174519610
1-hydroxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 141163916
4-oxo-1-[[2-(2-phenoxyphenyl)phenyl]carbamoyl]quinoline-3-carboxylic acid
CID 174532619
1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone
CID 53415778

Frequently Asked Questions

What is the IUPAC name of 1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid (CID 174532607) is 1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid is Nc1cc(NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is IDUVTZYRKWGDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O4/c19-18(20,21)9-5-10(22)7-11(6-9)23-17(28)24-8-13(16(26)27)15(25)12-3-1-2-4-14(12)24/h1-8H,22H2,(H,23,28)(H,26,27).
What are the key properties of 1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 391.31 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 174532607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).