1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

C14H12F3N3O2 — CID 166374339

IUPAC1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1c[nH]ccc1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)10-2-1-3-11(6-10)20-13(22)19-8-9-7-18-5-4-12(9)21/h1-7H,8H2,(H,18,21)(H2,19,20,22)
InChIKeyFASCNDINXXAUFI-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.72
Rot. Bonds3

About 1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 166374339) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID166374339
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1c[nH]ccc1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)10-2-1-3-11(6-10)20-13(22)19-8-9-7-18-5-4-12(9)21/h1-7H,8H2,(H,18,21)(H2,19,20,22)
InChIKeyFASCNDINXXAUFI-UHFFFAOYSA-N
XLogP2.72
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 110691166
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61316502
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 115456909
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3793083
1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20928356
1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
CID 113466196
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620

Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 166374339) is 1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCc1c[nH]ccc1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FASCNDINXXAUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c15-14(16,17)10-2-1-3-11(6-10)20-13(22)19-8-9-7-18-5-4-12(9)21/h1-7H,8H2,(H,18,21)(H2,19,20,22).
What are the key properties of 1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 311.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-1H-pyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166374339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).