3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea

C17H16FN3O — CID 86987977

IUPAC3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1cccc(F)c1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C17H16FN3O/c1-21(12-14-3-2-4-15(18)11-14)17(22)20-16-7-5-13(6-8-16)9-10-19/h2-8,11H,9,12H2,1H3,(H,20,22)
InChIKeyXTXQFCNJXULPKX-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.56
Rot. Bonds4

About 3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea

3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea (PubChem CID 86987977) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
PubChem CID86987977
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1cccc(F)c1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C17H16FN3O/c1-21(12-14-3-2-4-15(18)11-14)17(22)20-16-7-5-13(6-8-16)9-10-19/h2-8,11H,9,12H2,1H3,(H,20,22)
InChIKeyXTXQFCNJXULPKX-UHFFFAOYSA-N
XLogP3.56
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea
CID 86988074
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 86988170
1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78892840
3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86986919
N-[4-(cyanomethyl)phenyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9041614
1-[(3-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17403084
1-[(3-fluorophenyl)methyl]-3-[3-(methoxymethyl)phenyl]-1-methylurea
CID 86988690
2-(4-acetamidophenyl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 27827477
N-[4-fluoro-3-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]phenyl]acetamide
CID 86988362
1-cyano-N-[(3-fluorophenyl)methyl]-N-methylformamide
CID 115172406
3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea
CID 75400115

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea (CID 86987977) is 3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea is CN(Cc1cccc(F)c1)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
The InChIKey is XTXQFCNJXULPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-21(12-14-3-2-4-15(18)11-14)17(22)20-16-7-5-13(6-8-16)9-10-19/h2-8,11H,9,12H2,1H3,(H,20,22).
What are the key properties of 3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea has a molecular weight of 297.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 86987977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).