1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea

C14H11ClF3N3O — CID 4050389

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H11ClF3N3O/c15-10-3-4-12(11(6-10)14(16,17)18)21-13(22)20-8-9-2-1-5-19-7-9/h1-7H,8H2,(H2,20,21,22)
InChIKeyGVAWRUIKTJJLDX-UHFFFAOYSA-N
MW329.71 g/mol
LogP4.08
Rot. Bonds3

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 4050389) has the molecular formula C14H11ClF3N3O and a molecular weight of 329.71 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID4050389
Molecular FormulaC14H11ClF3N3O
Molecular Weight329.71 g/mol
Exact Mass329.05
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H11ClF3N3O/c15-10-3-4-12(11(6-10)14(16,17)18)21-13(22)20-8-9-2-1-5-19-7-9/h1-7H,8H2,(H2,20,21,22)
InChIKeyGVAWRUIKTJJLDX-UHFFFAOYSA-N
XLogP4.08
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125736
1-(pyridin-3-ylmethyl)-3-(2,3,4-trifluorophenyl)urea
CID 47193920
N'-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2818710
1-(3-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47032706
2-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide
CID 113179357
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
2-[4-chloro-2-(trifluoromethyl)anilino]-N-(pyridin-4-ylmethyl)acetamide
CID 108999863
1-(2-aminophenyl)-3-(pyridin-3-ylmethyl)urea
CID 67416886
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2,5-difluorophenyl)methyl]urea
CID 74224665
1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea
CID 108865842
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
N-(2,4-dichlorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963626

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea (CID 4050389) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is GVAWRUIKTJJLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O/c15-10-3-4-12(11(6-10)14(16,17)18)21-13(22)20-8-9-2-1-5-19-7-9/h1-7H,8H2,(H2,20,21,22).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 329.71 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 4050389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).