3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea

C20H13ClF3N5O2 — CID 23155203

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N(O)c1ccc(-n2cnc3ncccc32)cc1
InChIInChI=1S/C20H13ClF3N5O2/c21-16-8-3-12(10-15(16)20(22,23)24)27-19(30)29(31)14-6-4-13(5-7-14)28-11-26-18-17(28)2-1-9-25-18/h1-11,31H,(H,27,30)
InChIKeyFTCVIVRFVCNDRR-UHFFFAOYSA-N
MW447.80 g/mol
LogP5.52
Rot. Bonds3

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea (PubChem CID 23155203) has the molecular formula C20H13ClF3N5O2 and a molecular weight of 447.80 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea
PubChem CID23155203
Molecular FormulaC20H13ClF3N5O2
Molecular Weight447.80 g/mol
Exact Mass447.07
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N(O)c1ccc(-n2cnc3ncccc32)cc1
InChIInChI=1S/C20H13ClF3N5O2/c21-16-8-3-12(10-15(16)20(22,23)24)27-19(30)29(31)14-6-4-13(5-7-14)28-11-26-18-17(28)2-1-9-25-18/h1-11,31H,(H,27,30)
InChIKeyFTCVIVRFVCNDRR-UHFFFAOYSA-N
XLogP5.52
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.80
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155055
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea
CID 23155299
N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
CID 23154976
tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate
CID 59725979
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[3-(1-methyl-6H-purin-9-yl)phenyl]urea
CID 123606230
3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
CID 87781204
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea
CID 154269683
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 103751854
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-pyridin-2-yloxamide
CID 108515817
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]quinoline-7-carboxamide
CID 142343699
4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 11407730

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea (CID 23155203) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N(O)c1ccc(-n2cnc3ncccc32)cc1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea?
The InChIKey is FTCVIVRFVCNDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O2/c21-16-8-3-12(10-15(16)20(22,23)24)27-19(30)29(31)14-6-4-13(5-7-14)28-11-26-18-17(28)2-1-9-25-18/h1-11,31H,(H,27,30).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea has a molecular weight of 447.80 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea is sourced from PubChem (CID 23155203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).