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

C17H22FN3O2 — CID 111508720

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
SMILESN#Cc1ccc(F)c(CNC(=O)NCC2(O)CCCCCC2)c1
InChIInChI=1S/C17H22FN3O2/c18-15-6-5-13(10-19)9-14(15)11-20-16(22)21-12-17(23)7-3-1-2-4-8-17/h5-6,9,23H,1-4,7-8,11-12H2,(H2,20,21,22)
InChIKeyLZJNCORUXWNMPA-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.58
Rot. Bonds4

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

1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea (PubChem CID 111508720) 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-[(1-hydroxycycloheptyl)methyl]urea.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
PubChem CID111508720
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
SMILESN#Cc1ccc(F)c(CNC(=O)NCC2(O)CCCCCC2)c1
InChIInChI=1S/C17H22FN3O2/c18-15-6-5-13(10-19)9-14(15)11-20-16(22)21-12-17(23)7-3-1-2-4-8-17/h5-6,9,23H,1-4,7-8,11-12H2,(H2,20,21,22)
InChIKeyLZJNCORUXWNMPA-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea
CID 111722476
1-[(2-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 47091719
N-[(4-cyano-2-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538113
1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936552
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-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426880
1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
CID 63359347
N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 155949818
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111439162
1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111508733

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea (CID 111508720) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea is N#Cc1ccc(F)c(CNC(=O)NCC2(O)CCCCCC2)c1.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
The InChIKey is LZJNCORUXWNMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c18-15-6-5-13(10-19)9-14(15)11-20-16(22)21-12-17(23)7-3-1-2-4-8-17/h5-6,9,23H,1-4,7-8,11-12H2,(H2,20,21,22).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea has a molecular weight of 319.38 g/mol, XLogP of 2.58, 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-[(1-hydroxycycloheptyl)methyl]urea is sourced from PubChem (CID 111508720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).