1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

C16H16F3N3O2 — CID 155969626

IUPAC1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc(CNC(=O)Nc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C16H16F3N3O2/c1-2-24-14-8-3-11(9-20-14)10-21-15(23)22-13-6-4-12(5-7-13)16(17,18)19/h3-9H,2,10H2,1H3,(H2,21,22,23)
InChIKeyUKKSNSVGFGIQQJ-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.82
Rot. Bonds5

About 1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 155969626) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID155969626
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc(CNC(=O)Nc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C16H16F3N3O2/c1-2-24-14-8-3-11(9-20-14)10-21-15(23)22-13-6-4-12(5-7-13)16(17,18)19/h3-9H,2,10H2,1H3,(H2,21,22,23)
InChIKeyUKKSNSVGFGIQQJ-UHFFFAOYSA-N
XLogP3.82
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 155969626) is 1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is CCOc1ccc(CNC(=O)Nc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is UKKSNSVGFGIQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-2-24-14-8-3-11(9-20-14)10-21-15(23)22-13-6-4-12(5-7-13)16(17,18)19/h3-9H,2,10H2,1H3,(H2,21,22,23).
What are the key properties of 1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 339.32 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155969626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).