1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea

C21H20FN5O — CID 47768484

IUPAC1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea
SMILESCc1nccn1-c1ccc(CNC(=O)NC(C)c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C21H20FN5O/c1-14(18-6-3-16(12-23)4-7-18)26-21(28)25-13-17-5-8-20(19(22)11-17)27-10-9-24-15(27)2/h3-11,14H,13H2,1-2H3,(H2,25,26,28)
InChIKeyANRNVACSARMPLZ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.75
Rot. Bonds5

About 1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea

1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea (PubChem CID 47768484) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea
PubChem CID47768484
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea
SMILESCc1nccn1-c1ccc(CNC(=O)NC(C)c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C21H20FN5O/c1-14(18-6-3-16(12-23)4-7-18)26-21(28)25-13-17-5-8-20(19(22)11-17)27-10-9-24-15(27)2/h3-11,14H,13H2,1-2H3,(H2,25,26,28)
InChIKeyANRNVACSARMPLZ-UHFFFAOYSA-N
XLogP3.75
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86994750
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947902
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505315
3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide
CID 120503327
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 47768392
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxypentyl)urea
CID 111338279
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide
CID 47738765
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119863331
2-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 126783444
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119863330
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 55133745
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56512613

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea (CID 47768484) is 1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea is Cc1nccn1-c1ccc(CNC(=O)NC(C)c2ccc(C#N)cc2)cc1F.
What is the InChIKey of 1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea?
The InChIKey is ANRNVACSARMPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-14(18-6-3-16(12-23)4-7-18)26-21(28)25-13-17-5-8-20(19(22)11-17)27-10-9-24-15(27)2/h3-11,14H,13H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea?
1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea has a molecular weight of 377.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 47768484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).