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

C16H16F3N3O — CID 36873268

IUPAC1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)NCc1cccnc1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)14-5-3-12(4-6-14)7-9-21-15(23)22-11-13-2-1-8-20-10-13/h1-6,8,10H,7,9,11H2,(H2,21,22,23)
InChIKeyDUWMDLIQAJPDPC-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.14
Rot. Bonds5

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

1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 36873268) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID36873268
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)NCc1cccnc1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)14-5-3-12(4-6-14)7-9-21-15(23)22-11-13-2-1-8-20-10-13/h1-6,8,10H,7,9,11H2,(H2,21,22,23)
InChIKeyDUWMDLIQAJPDPC-UHFFFAOYSA-N
XLogP3.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 36873268) is 1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea is O=C(NCCc1ccc(C(F)(F)F)cc1)NCc1cccnc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is DUWMDLIQAJPDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)14-5-3-12(4-6-14)7-9-21-15(23)22-11-13-2-1-8-20-10-13/h1-6,8,10H,7,9,11H2,(H2,21,22,23).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 323.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 36873268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).