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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Related Compounds

1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea
CID 108865842
2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419963
2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295732
N-[2-(4-hydroxyphenyl)ethyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 108502983
3-(pyridin-3-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 46490817
1-[(2-propan-2-yloxy-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 55739146
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110894292

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).