1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

C19H20F3N3O2 — CID 91629837

IUPAC1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)NC(c1cccnc1)C1CCOCC1
InChIInChI=1S/C19H20F3N3O2/c20-19(21,22)15-5-1-2-6-16(15)24-18(26)25-17(13-7-10-27-11-8-13)14-4-3-9-23-12-14/h1-6,9,12-13,17H,7-8,10-11H2,(H2,24,25,26)
InChIKeyZMNKSIPEBMLBJA-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.39
Rot. Bonds4

About 1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 91629837) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID91629837
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Name1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)NC(c1cccnc1)C1CCOCC1
InChIInChI=1S/C19H20F3N3O2/c20-19(21,22)15-5-1-2-6-16(15)24-18(26)25-17(13-7-10-27-11-8-13)14-4-3-9-23-12-14/h1-6,9,12-13,17H,7-8,10-11H2,(H2,24,25,26)
InChIKeyZMNKSIPEBMLBJA-UHFFFAOYSA-N
XLogP4.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 91629837) is 1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)NC(c1cccnc1)C1CCOCC1.
What is the InChIKey of 1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is ZMNKSIPEBMLBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c20-19(21,22)15-5-1-2-6-16(15)24-18(26)25-17(13-7-10-27-11-8-13)14-4-3-9-23-12-14/h1-6,9,12-13,17H,7-8,10-11H2,(H2,24,25,26).
What are the key properties of 1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 379.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[oxan-4-yl(pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91629837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).