1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea

C15H18FN3O2 — CID 95968706

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
SMILESN#Cc1ccc(F)c(CNC(=O)N[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C15H18FN3O2/c16-12-6-5-10(8-17)7-11(12)9-18-15(21)19-13-3-1-2-4-14(13)20/h5-7,13-14,20H,1-4,9H2,(H2,18,19,21)/t13-,14-/m0/s1
InChIKeyCAVKCEIOHZFEKX-KBPBESRZSA-N
MW291.33 g/mol
LogP1.80
Rot. Bonds3

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea

1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea (PubChem CID 95968706) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
PubChem CID95968706
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
SMILESN#Cc1ccc(F)c(CNC(=O)N[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C15H18FN3O2/c16-12-6-5-10(8-17)7-11(12)9-18-15(21)19-13-3-1-2-4-14(13)20/h5-7,13-14,20H,1-4,9H2,(H2,18,19,21)/t13-,14-/m0/s1
InChIKeyCAVKCEIOHZFEKX-KBPBESRZSA-N
XLogP1.80
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea (CID 95968706) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea is N#Cc1ccc(F)c(CNC(=O)N[C@H]2CCCC[C@@H]2O)c1.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea?
The InChIKey is CAVKCEIOHZFEKX-KBPBESRZSA-N. The full InChI is InChI=1S/C15H18FN3O2/c16-12-6-5-10(8-17)7-11(12)9-18-15(21)19-13-3-1-2-4-14(13)20/h5-7,13-14,20H,1-4,9H2,(H2,18,19,21)/t13-,14-/m0/s1.
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea?
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea has a molecular weight of 291.33 g/mol, XLogP of 1.80, 3 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-[(1S,2S)-2-hydroxycyclohexyl]urea is sourced from PubChem (CID 95968706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).