(2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile

C18H14F6N2OS — CID 100898548

IUPAC(2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile
SMILESN#C[C@H](C(=O)[C@H]1CCCC[C@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H14F6N2OS/c19-17(20,21)9-5-6-14-13(7-9)26-16(28-14)11(8-25)15(27)10-3-1-2-4-12(10)18(22,23)24/h5-7,10-12H,1-4H2/t10-,11+,12+/m0/s1
InChIKeyABBPNROWYOAELU-QJPTWQEYSA-N
MW420.38 g/mol
LogP5.86
Rot. Bonds3

About (2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile

(2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile (PubChem CID 100898548) has the molecular formula C18H14F6N2OS and a molecular weight of 420.38 g/mol. Its IUPAC name is (2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile.

Molecular Properties

Compound Name(2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile
PubChem CID100898548
Molecular FormulaC18H14F6N2OS
Molecular Weight420.38 g/mol
Exact Mass420.07
IUPAC Name(2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile
SMILESN#C[C@H](C(=O)[C@H]1CCCC[C@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H14F6N2OS/c19-17(20,21)9-5-6-14-13(7-9)26-16(28-14)11(8-25)15(27)10-3-1-2-4-12(10)18(22,23)24/h5-7,10-12H,1-4H2/t10-,11+,12+/m0/s1
InChIKeyABBPNROWYOAELU-QJPTWQEYSA-N
XLogP5.86
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile?
The IUPAC name of (2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile (CID 100898548) is (2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile.
What is the SMILES notation for (2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile?
The canonical SMILES for (2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile is N#C[C@H](C(=O)[C@H]1CCCC[C@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of (2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile?
The InChIKey is ABBPNROWYOAELU-QJPTWQEYSA-N. The full InChI is InChI=1S/C18H14F6N2OS/c19-17(20,21)9-5-6-14-13(7-9)26-16(28-14)11(8-25)15(27)10-3-1-2-4-12(10)18(22,23)24/h5-7,10-12H,1-4H2/t10-,11+,12+/m0/s1.
What are the key properties of (2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile?
(2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile has a molecular weight of 420.38 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile is sourced from PubChem (CID 100898548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).