1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea

C17H22FN3O2 — CID 111722476

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea
SMILESCC1(CNC(=O)NCc2cc(C#N)ccc2F)CCCCC1O
InChIInChI=1S/C17H22FN3O2/c1-17(7-3-2-4-15(17)22)11-21-16(23)20-10-13-8-12(9-19)5-6-14(13)18/h5-6,8,15,22H,2-4,7,10-11H2,1H3,(H2,20,21,23)
InChIKeyPSHGKRBLZWVQAL-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.44
Rot. Bonds4

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea

1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea (PubChem CID 111722476) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea
PubChem CID111722476
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea
SMILESCC1(CNC(=O)NCc2cc(C#N)ccc2F)CCCCC1O
InChIInChI=1S/C17H22FN3O2/c1-17(7-3-2-4-15(17)22)11-21-16(23)20-10-13-8-12(9-19)5-6-14(13)18/h5-6,8,15,22H,2-4,7,10-11H2,1H3,(H2,20,21,23)
InChIKeyPSHGKRBLZWVQAL-UHFFFAOYSA-N
XLogP2.44
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111508720
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 95968706
1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111482961
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71869958
1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
CID 63359347
1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111508733
1-(2-cyclopropylethyl)-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea
CID 111722478
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-(4-ethylphenyl)-2-hydroxyethyl]urea
CID 109390070
N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79209191
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
CID 95317337
3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 111508730

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea (CID 111722476) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea is CC1(CNC(=O)NCc2cc(C#N)ccc2F)CCCCC1O.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea?
The InChIKey is PSHGKRBLZWVQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-17(7-3-2-4-15(17)22)11-21-16(23)20-10-13-8-12(9-19)5-6-14(13)18/h5-6,8,15,22H,2-4,7,10-11H2,1H3,(H2,20,21,23).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea?
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea has a molecular weight of 319.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea is sourced from PubChem (CID 111722476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).