4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole

C39H47F6N3OS — CID 157336080

IUPAC4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole
SMILESCC(C)c1nc2ccc(C(F)(F)F)cc2[nH]1.CC(C)c1nc2ccc(C(F)(F)F)cc2s1.COc1ccc(C2CCCCC2)cc1CC(C)C
InChIInChI=1S/C17H26O.C11H11F3N2.C11H10F3NS/c1-13(2)11-16-12-15(9-10-17(16)18-3)14-7-5-4-6-8-14;2*1-6(2)10-15-8-4-3-7(11(12,13)14)5-9(8)16-10/h9-10,12-14H,4-8,11H2,1-3H3;3-6H,1-2H3,(H,15,16);3-6H,1-2H3
InChIKeyBFVSVAWZDYXYGM-UHFFFAOYSA-N
MW719.88 g/mol
LogP13.09
Rot. Bonds6

About 4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole

4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 157336080) has the molecular formula C39H47F6N3OS and a molecular weight of 719.88 g/mol. Its IUPAC name is 4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole
PubChem CID157336080
Molecular FormulaC39H47F6N3OS
Molecular Weight719.88 g/mol
Exact Mass719.33
IUPAC Name4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole
SMILESCC(C)c1nc2ccc(C(F)(F)F)cc2[nH]1.CC(C)c1nc2ccc(C(F)(F)F)cc2s1.COc1ccc(C2CCCCC2)cc1CC(C)C
InChIInChI=1S/C17H26O.C11H11F3N2.C11H10F3NS/c1-13(2)11-16-12-15(9-10-17(16)18-3)14-7-5-4-6-8-14;2*1-6(2)10-15-8-4-3-7(11(12,13)14)5-9(8)16-10/h9-10,12-14H,4-8,11H2,1-3H3;3-6H,1-2H3,(H,15,16);3-6H,1-2H3
InChIKeyBFVSVAWZDYXYGM-UHFFFAOYSA-N
XLogP13.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 513.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole
CID 6089564
2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole
CID 6263369
5-methoxy-2-(6-methyl-1H-benzimidazol-2-yl)-1,3-benzothiazole
CID 137641265
6-methoxy-2-(4-methoxyphenyl)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]imidazo[2,1-b][1,3]benzothiazole
CID 155806584
N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 87553521
2-[3,3,3-trifluoro-2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]propyl]-1H-imidazole-4,5-dicarbonitrile
CID 88453284
4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole
CID 157175063
2-{2-[(1h-Benzoimidazol-2-yl)methoxy] phenyl}benzothiazole
CID 139291646
2-(2-(4-Methoxyphenyl)benzimidazole-5-yl) benzothiazole
CID 164513125
2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 4968376
2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole
CID 5114711
2-[(Z)-1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 6236302

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole (CID 157336080) is 4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole is CC(C)c1nc2ccc(C(F)(F)F)cc2[nH]1.CC(C)c1nc2ccc(C(F)(F)F)cc2s1.COc1ccc(C2CCCCC2)cc1CC(C)C.
What is the InChIKey of 4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is BFVSVAWZDYXYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O.C11H11F3N2.C11H10F3NS/c1-13(2)11-16-12-15(9-10-17(16)18-3)14-7-5-4-6-8-14;2*1-6(2)10-15-8-4-3-7(11(12,13)14)5-9(8)16-10/h9-10,12-14H,4-8,11H2,1-3H3;3-6H,1-2H3,(H,15,16);3-6H,1-2H3.
What are the key properties of 4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole?
4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 719.88 g/mol, XLogP of 13.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 157336080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).