6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one

C18H15ClF3N3OS — CID 25069138

IUPAC6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESO=c1c2ncsc2nc(C2CCC(C(F)(F)F)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClF3N3OS/c19-12-5-7-13(8-6-12)25-15(24-16-14(17(25)26)23-9-27-16)10-1-3-11(4-2-10)18(20,21)22/h5-11H,1-4H2
InChIKeyJTYYMSBUNAYGME-UHFFFAOYSA-N
MW413.85 g/mol
LogP5.33
Rot. Bonds2

About 6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one

6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one (PubChem CID 25069138) has the molecular formula C18H15ClF3N3OS and a molecular weight of 413.85 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
PubChem CID25069138
Molecular FormulaC18H15ClF3N3OS
Molecular Weight413.85 g/mol
Exact Mass413.06
IUPAC Name6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESO=c1c2ncsc2nc(C2CCC(C(F)(F)F)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClF3N3OS/c19-12-5-7-13(8-6-12)25-15(24-16-14(17(25)26)23-9-27-16)10-1-3-11(4-2-10)18(20,21)22/h5-11H,1-4H2
InChIKeyJTYYMSBUNAYGME-UHFFFAOYSA-N
XLogP5.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.85
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
CID 25069191
1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 25123156
6-amino-3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
CID 69176196
4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123477
tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate
CID 71045441
5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile
CID 25125828
1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
CID 69078207
4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123158
2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one
CID 70962726
5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile
CID 69095749
2-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 90879625
1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one
CID 69080543

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one (CID 25069138) is 6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one is O=c1c2ncsc2nc(C2CCC(C(F)(F)F)CC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The InChIKey is JTYYMSBUNAYGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3OS/c19-12-5-7-13(8-6-12)25-15(24-16-14(17(25)26)23-9-27-16)10-1-3-11(4-2-10)18(20,21)22/h5-11H,1-4H2.
What are the key properties of 6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one has a molecular weight of 413.85 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one is sourced from PubChem (CID 25069138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).