2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid

C24H16F3N5O3 — CID 169123677

IUPAC2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1cc(/N=N/c2cccc(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c2)ccc1O
InChIInChI=1S/C24H16F3N5O3/c25-24(26,27)15-4-2-5-16(12-15)29-23-28-10-9-20(30-23)14-3-1-6-17(11-14)31-32-18-7-8-21(33)19(13-18)22(34)35/h1-13,33H,(H,34,35)(H,28,29,30)/b32-31+
InChIKeyYQNROBMEZJXWMT-QNEJGDQOSA-N
MW479.42 g/mol
LogP6.73
Rot. Bonds6

About 2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid

2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid (PubChem CID 169123677) has the molecular formula C24H16F3N5O3 and a molecular weight of 479.42 g/mol. Its IUPAC name is 2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
PubChem CID169123677
Molecular FormulaC24H16F3N5O3
Molecular Weight479.42 g/mol
Exact Mass479.12
IUPAC Name2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1cc(/N=N/c2cccc(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c2)ccc1O
InChIInChI=1S/C24H16F3N5O3/c25-24(26,27)15-4-2-5-16(12-15)29-23-28-10-9-20(30-23)14-3-1-6-17(11-14)31-32-18-7-8-21(33)19(13-18)22(34)35/h1-13,33H,(H,34,35)(H,28,29,30)/b32-31+
InChIKeyYQNROBMEZJXWMT-QNEJGDQOSA-N
XLogP6.73
TPSA120.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol
CID 170970775
5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
CID 174359244
5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-oxazole-3-carboxylic acid
CID 129318040
4-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 14347000
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 46926516
4-(1H-imidazo[4,5-b]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970519
2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
CID 170096217
5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 170970744
4-(7-fluoro-3H-benzimidazol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970666
N-phenyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 57446828
2-hydroxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307592
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid (CID 169123677) is 2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid is O=C(O)c1cc(/N=N/c2cccc(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c2)ccc1O.
What is the InChIKey of 2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid?
The InChIKey is YQNROBMEZJXWMT-QNEJGDQOSA-N. The full InChI is InChI=1S/C24H16F3N5O3/c25-24(26,27)15-4-2-5-16(12-15)29-23-28-10-9-20(30-23)14-3-1-6-17(11-14)31-32-18-7-8-21(33)19(13-18)22(34)35/h1-13,33H,(H,34,35)(H,28,29,30)/b32-31+.
What are the key properties of 2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid?
2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid has a molecular weight of 479.42 g/mol, XLogP of 6.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 169123677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).