1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea

C15H16F3N3O2 — CID 111475536

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea
SMILESN#Cc1ccc(NC(=O)NC2CCCCC2O)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)11-7-10(6-5-9(11)8-19)20-14(23)21-12-3-1-2-4-13(12)22/h5-7,12-13,22H,1-4H2,(H2,20,21,23)
InChIKeyQBRSRXPJOAIVPJ-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.00
Rot. Bonds2

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea (PubChem CID 111475536) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea
PubChem CID111475536
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea
SMILESN#Cc1ccc(NC(=O)NC2CCCCC2O)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)11-7-10(6-5-9(11)8-19)20-14(23)21-12-3-1-2-4-13(12)22/h5-7,12-13,22H,1-4H2,(H2,20,21,23)
InChIKeyQBRSRXPJOAIVPJ-UHFFFAOYSA-N
XLogP3.00
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)-3-[(1R,2R)-2-hydroxycyclohexyl]urea
CID 94414975
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698
4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 93453587
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111636109
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
2-fluoro-4-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107796245
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
2-hydroxy-5-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 62360010
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
1-(2-hydroxycyclohexyl)-3-(3,4,5-trifluorophenyl)urea
CID 111459001
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
CID 154749442

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea (CID 111475536) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea is N#Cc1ccc(NC(=O)NC2CCCCC2O)cc1C(F)(F)F.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea?
The InChIKey is QBRSRXPJOAIVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-15(17,18)11-7-10(6-5-9(11)8-19)20-14(23)21-12-3-1-2-4-13(12)22/h5-7,12-13,22H,1-4H2,(H2,20,21,23).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea has a molecular weight of 327.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea is sourced from PubChem (CID 111475536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).