1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C31H35Cl2F3N4O7 — CID 160802020

IUPAC1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(O)c1cc(NC(=O)NC2CCCCC2)cc(Cl)c1O.CC(O)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(Cl)c1O
InChIInChI=1S/C16H14ClF3N2O4.C15H21ClN2O3/c1-8(23)12-6-10(7-13(17)14(12)24)22-15(25)21-9-2-4-11(5-3-9)26-16(18,19)20;1-9(19)12-7-11(8-13(16)14(12)20)18-15(21)17-10-5-3-2-4-6-10/h2-8,23-24H,1H3,(H2,21,22,25);7-10,19-20H,2-6H2,1H3,(H2,17,18,21)
InChIKeySDESDVCZWDMONQ-UHFFFAOYSA-N
MW703.54 g/mol
LogP8.19
Rot. Bonds7

About 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 160802020) has the molecular formula C31H35Cl2F3N4O7 and a molecular weight of 703.54 g/mol. Its IUPAC name is 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID160802020
Molecular FormulaC31H35Cl2F3N4O7
Molecular Weight703.54 g/mol
Exact Mass702.18
IUPAC Name1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(O)c1cc(NC(=O)NC2CCCCC2)cc(Cl)c1O.CC(O)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(Cl)c1O
InChIInChI=1S/C16H14ClF3N2O4.C15H21ClN2O3/c1-8(23)12-6-10(7-13(17)14(12)24)22-15(25)21-9-2-4-11(5-3-9)26-16(18,19)20;1-9(19)12-7-11(8-13(16)14(12)20)18-15(21)17-10-5-3-2-4-6-10/h2-8,23-24H,1H3,(H2,21,22,25);7-10,19-20H,2-6H2,1H3,(H2,17,18,21)
InChIKeySDESDVCZWDMONQ-UHFFFAOYSA-N
XLogP8.19
TPSA172.41 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.54
LogP ≤ 58.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

1-cyclopentyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 110774513
1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-cyclohexylurea
CID 69013408
1-(3-chloro-4-methylphenyl)-3-cycloheptylurea
CID 73352041
1-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71680197
1-(3-chloro-5-formyl-4-hydroxyphenyl)-3-cyclohexylurea
CID 22932413
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-cyclohexylurea
CID 17269947
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90733645
1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane
CID 145475089
4-(cyclohexylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180621
N-cyclohexyl-4-(trifluoromethoxy)benzamide
CID 53243010
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 160802020) is 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(O)c1cc(NC(=O)NC2CCCCC2)cc(Cl)c1O.CC(O)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(Cl)c1O.
What is the InChIKey of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is SDESDVCZWDMONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4.C15H21ClN2O3/c1-8(23)12-6-10(7-13(17)14(12)24)22-15(25)21-9-2-4-11(5-3-9)26-16(18,19)20;1-9(19)12-7-11(8-13(16)14(12)20)18-15(21)17-10-5-3-2-4-6-10/h2-8,23-24H,1H3,(H2,21,22,25);7-10,19-20H,2-6H2,1H3,(H2,17,18,21).
What are the key properties of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 703.54 g/mol, XLogP of 8.19, 7 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 160802020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).