1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea

C14H12F3N3O2 — CID 122133943

IUPAC1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(NCc1cccc(O)c1)Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)12-5-4-10(8-18-12)20-13(22)19-7-9-2-1-3-11(21)6-9/h1-6,8,21H,7H2,(H2,19,20,22)
InChIKeyPAOUGRQDWXQWDT-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.13
Rot. Bonds3

About 1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea

1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 122133943) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID122133943
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(NCc1cccc(O)c1)Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)12-5-4-10(8-18-12)20-13(22)19-7-9-2-1-3-11(21)6-9/h1-6,8,21H,7H2,(H2,19,20,22)
InChIKeyPAOUGRQDWXQWDT-UHFFFAOYSA-N
XLogP3.13
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-hydroxynaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 10021474
1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea
CID 71045044
(2S)-2-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]propanoic acid
CID 107840757
N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 59578511
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
1-benzyl-3-(6-bromo-3-pyridinyl)urea
CID 110605118
1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 71238690
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
3-sulfanyl-N-[6-(trifluoromethyl)-3-pyridinyl]benzamide
CID 107033720
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3739428
1-[(3-chlorophenyl)methyl]-3-(6-ethylsulfanyl-3-pyridinyl)urea
CID 60603062
1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea
CID 71050480

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea (CID 122133943) is 1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea is O=C(NCc1cccc(O)c1)Nc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is PAOUGRQDWXQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c15-14(16,17)12-5-4-10(8-18-12)20-13(22)19-7-9-2-1-3-11(21)6-9/h1-6,8,21H,7H2,(H2,19,20,22).
What are the key properties of 1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 311.26 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 122133943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).