3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea

C20H16ClF3N6O2 — CID 123606230

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea
SMILESCN1C=Nc2c(ncn2-c2cccc(N(O)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C20H16ClF3N6O2/c1-28-9-17-18(26-10-28)29(11-25-17)13-3-2-4-14(8-13)30(32)19(31)27-12-5-6-16(21)15(7-12)20(22,23)24/h2-8,10-11,32H,9H2,1H3,(H,27,31)
InChIKeyGOPRWGIYMGQAEU-UHFFFAOYSA-N
MW464.84 g/mol
LogP5.08
Rot. Bonds3

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea (PubChem CID 123606230) has the molecular formula C20H16ClF3N6O2 and a molecular weight of 464.84 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea
PubChem CID123606230
Molecular FormulaC20H16ClF3N6O2
Molecular Weight464.84 g/mol
Exact Mass464.10
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea
SMILESCN1C=Nc2c(ncn2-c2cccc(N(O)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C20H16ClF3N6O2/c1-28-9-17-18(26-10-28)29(11-25-17)13-3-2-4-14(8-13)30(32)19(31)27-12-5-6-16(21)15(7-12)20(22,23)24/h2-8,10-11,32H,9H2,1H3,(H,27,31)
InChIKeyGOPRWGIYMGQAEU-UHFFFAOYSA-N
XLogP5.08
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.84
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea
CID 23155203
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155055
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea
CID 154269683
N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
CID 23154976
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38024054
2-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504039
tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate
CID 59725979
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 174832381
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide
CID 110691808
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 683122
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55771223
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789276

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea (CID 123606230) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea is CN1C=Nc2c(ncn2-c2cccc(N(O)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea?
The InChIKey is GOPRWGIYMGQAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O2/c1-28-9-17-18(26-10-28)29(11-25-17)13-3-2-4-14(8-13)30(32)19(31)27-12-5-6-16(21)15(7-12)20(22,23)24/h2-8,10-11,32H,9H2,1H3,(H,27,31).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea has a molecular weight of 464.84 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea is sourced from PubChem (CID 123606230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).