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

C16H15F4N3O — CID 3738164

IUPAC1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea
SMILESCCN(Cc1ccncc1)C(=O)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C16H15F4N3O/c1-2-23(10-11-6-8-21-9-7-11)15(24)22-13-5-3-4-12(14(13)17)16(18,19)20/h3-9H,2,10H2,1H3,(H,22,24)
InChIKeyUMPWJHCDSAOEMH-UHFFFAOYSA-N
MW341.31 g/mol
LogP4.29
Rot. Bonds4

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

1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea (PubChem CID 3738164) has the molecular formula C16H15F4N3O and a molecular weight of 341.31 g/mol. Its IUPAC name is 1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea
PubChem CID3738164
Molecular FormulaC16H15F4N3O
Molecular Weight341.31 g/mol
Exact Mass341.12
IUPAC Name1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea
SMILESCCN(Cc1ccncc1)C(=O)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C16H15F4N3O/c1-2-23(10-11-6-8-21-9-7-11)15(24)22-13-5-3-4-12(14(13)17)16(18,19)20/h3-9H,2,10H2,1H3,(H,22,24)
InChIKeyUMPWJHCDSAOEMH-UHFFFAOYSA-N
XLogP4.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3-(2-fluorophenyl)-1-(2-pyridin-4-ylethyl)urea
CID 108866844
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
CID 17180082
1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 3779878
1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 97285673
N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108963299
2-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]acetic acid
CID 61449449
1-cyclohexyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 69478072
3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
CID 72897968
1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 60554553
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
1-ethyl-3-[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-(pyridin-4-ylmethyl)urea
CID 97282057
1-benzyl-1-ethyl-3-(2-propan-2-ylphenyl)urea
CID 108989019

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea (CID 3738164) is 1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea is CCN(Cc1ccncc1)C(=O)Nc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea?
The InChIKey is UMPWJHCDSAOEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O/c1-2-23(10-11-6-8-21-9-7-11)15(24)22-13-5-3-4-12(14(13)17)16(18,19)20/h3-9H,2,10H2,1H3,(H,22,24).
What are the key properties of 1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea?
1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea has a molecular weight of 341.31 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 3738164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).