1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

C15H14F3N3O4 — CID 167988464

IUPAC1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESO=C(NCC(O)c1cccc(O)c1)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)9-5-11(13(24)19-6-9)21-14(25)20-7-12(23)8-2-1-3-10(22)4-8/h1-6,12,22-23H,7H2,(H,19,24)(H2,20,21,25)
InChIKeyAPCFCDVQPPTUBV-UHFFFAOYSA-N
MW357.29 g/mol
LogP1.95
Rot. Bonds4

About 1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 167988464) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID167988464
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESO=C(NCC(O)c1cccc(O)c1)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)9-5-11(13(24)19-6-9)21-14(25)20-7-12(23)8-2-1-3-10(22)4-8/h1-6,12,22-23H,7H2,(H,19,24)(H2,20,21,25)
InChIKeyAPCFCDVQPPTUBV-UHFFFAOYSA-N
XLogP1.95
TPSA114.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 167988464) is 1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is O=C(NCC(O)c1cccc(O)c1)Nc1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is APCFCDVQPPTUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c16-15(17,18)9-5-11(13(24)19-6-9)21-14(25)20-7-12(23)8-2-1-3-10(22)4-8/h1-6,12,22-23H,7H2,(H,19,24)(H2,20,21,25).
What are the key properties of 1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 357.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 167988464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).