1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea

C14H12F3N3O2 — CID 135223508

IUPAC1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1ccncc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)22-12-3-1-11(2-4-12)20-13(21)19-9-10-5-7-18-8-6-10/h1-8H,9H2,(H2,19,20,21)
InChIKeyONVGXUSNSQFALS-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.30
Rot. Bonds4

About 1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 135223508) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID135223508
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1ccncc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)22-12-3-1-11(2-4-12)20-13(21)19-9-10-5-7-18-8-6-10/h1-8H,9H2,(H2,19,20,21)
InChIKeyONVGXUSNSQFALS-UHFFFAOYSA-N
XLogP3.30
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 135223508) is 1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea is O=C(NCc1ccncc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is ONVGXUSNSQFALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c15-14(16,17)22-12-3-1-11(2-4-12)20-13(21)19-9-10-5-7-18-8-6-10/h1-8H,9H2,(H2,19,20,21).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 311.26 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 135223508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).