(5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol

C32H32F4N4O — CID 145337943

IUPAC(5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
SMILESFC1(F)CCC[C@H]([C@@H]2c3ccccc3-c3cncn32)C1.O[C@@H]1CCC(F)(F)C[C@H]1[C@@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C16H16F2N2O.C16H16F2N2/c17-16(18)6-5-14(21)12(7-16)15-11-4-2-1-3-10(11)13-8-19-9-20(13)15;17-16(18)7-3-4-11(8-16)15-13-6-2-1-5-12(13)14-9-19-10-20(14)15/h1-4,8-9,12,14-15,21H,5-7H2;1-2,5-6,9-11,15H,3-4,7-8H2/t12-,14-,15+;11-,15+/m10/s1
InChIKeyGWCYYCISPSWUOZ-MOCOTIHWSA-N
MW564.63 g/mol
LogP7.53
Rot. Bonds2

About (5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol

(5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol (PubChem CID 145337943) has the molecular formula C32H32F4N4O and a molecular weight of 564.63 g/mol. Its IUPAC name is (5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name(5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
PubChem CID145337943
Molecular FormulaC32H32F4N4O
Molecular Weight564.63 g/mol
Exact Mass564.25
IUPAC Name(5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
SMILESFC1(F)CCC[C@H]([C@@H]2c3ccccc3-c3cncn32)C1.O[C@@H]1CCC(F)(F)C[C@H]1[C@@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C16H16F2N2O.C16H16F2N2/c17-16(18)6-5-14(21)12(7-16)15-11-4-2-1-3-10(11)13-8-19-9-20(13)15;17-16(18)7-3-4-11(8-16)15-13-6-2-1-5-12(13)14-9-19-10-20(14)15/h1-4,8-9,12,14-15,21H,5-7H2;1-2,5-6,9-11,15H,3-4,7-8H2/t12-,14-,15+;11-,15+/m10/s1
InChIKeyGWCYYCISPSWUOZ-MOCOTIHWSA-N
XLogP7.53
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol with MolForge

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Related Compounds

trans-4-((1R)-2-((5S)-6-Fluoro-5H-imidazo(5,1-a)isoindol-5-yl)-1-hydroxyethyl)cyclohexanol
CID 70914230
Nlg919
CID 66558287
(1~{r})-1-Cyclohexyl-2-[(5~{s})-5~{h}-Imidazo[1,5-B]isoindol-5-Yl]ethanol
CID 70874783
4-(1,1-Difluoro-2-[6-fluoro-5H-imidazo[4,3-a]isoindol-5-yl]ethyl)cyclohexan-1-ol
CID 118917109
Imidazoleisoindoles derivative 1
CID 122628163
(1S)-1-cyclohexyl-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 66558554
Ido-IN-5
CID 70874201
US10233190, Example 1406
CID 70874317
1-cyclopentyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874391
1-cyclohexyl-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874453
US10233190, Example 1407
CID 70874544
(1S)-1-cyclohexyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 70874604

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The IUPAC name of (5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol (CID 145337943) is (5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol.
What is the SMILES notation for (5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The canonical SMILES for (5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol is FC1(F)CCC[C@H]([C@@H]2c3ccccc3-c3cncn32)C1.O[C@@H]1CCC(F)(F)C[C@H]1[C@@H]1c2ccccc2-c2cncn21.
What is the InChIKey of (5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The InChIKey is GWCYYCISPSWUOZ-MOCOTIHWSA-N. The full InChI is InChI=1S/C16H16F2N2O.C16H16F2N2/c17-16(18)6-5-14(21)12(7-16)15-11-4-2-1-3-10(11)13-8-19-9-20(13)15;17-16(18)7-3-4-11(8-16)15-13-6-2-1-5-12(13)14-9-19-10-20(14)15/h1-4,8-9,12,14-15,21H,5-7H2;1-2,5-6,9-11,15H,3-4,7-8H2/t12-,14-,15+;11-,15+/m10/s1.
What are the key properties of (5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
(5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol has a molecular weight of 564.63 g/mol, XLogP of 7.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1S)-3,3-difluorocyclohexyl]-5H-imidazo[5,1-a]isoindole;trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol is sourced from PubChem (CID 145337943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).