1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid

C45H47F2N5O5 — CID 159688424

IUPAC1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)N2CCC(C(O)CC3c4ccccc4-c4cncn43)CC2)cc1.OC(CC1c2ccccc2-c2cncn21)C1CCC(=C(F)F)CC1
InChIInChI=1S/C26H27N3O4.C19H20F2N2O/c30-24(14-22-20-3-1-2-4-21(20)23-15-27-16-29(22)23)18-9-11-28(12-10-18)25(31)13-17-5-7-19(8-6-17)26(32)33;20-19(21)13-7-5-12(6-8-13)18(24)9-16-14-3-1-2-4-15(14)17-10-22-11-23(16)17/h1-8,15-16,18,22,24,30H,9-14H2,(H,32,33);1-4,10-12,16,18,24H,5-9H2
InChIKeyMWCFSKUJCNCEAH-UHFFFAOYSA-N
MW775.90 g/mol
LogP7.93
Rot. Bonds9

About 1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid

1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 159688424) has the molecular formula C45H47F2N5O5 and a molecular weight of 775.90 g/mol. Its IUPAC name is 1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID159688424
Molecular FormulaC45H47F2N5O5
Molecular Weight775.90 g/mol
Exact Mass775.35
IUPAC Name1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)N2CCC(C(O)CC3c4ccccc4-c4cncn43)CC2)cc1.OC(CC1c2ccccc2-c2cncn21)C1CCC(=C(F)F)CC1
InChIInChI=1S/C26H27N3O4.C19H20F2N2O/c30-24(14-22-20-3-1-2-4-21(20)23-15-27-16-29(22)23)18-9-11-28(12-10-18)25(31)13-17-5-7-19(8-6-17)26(32)33;20-19(21)13-7-5-12(6-8-13)18(24)9-16-14-3-1-2-4-15(14)17-10-22-11-23(16)17/h1-8,15-16,18,22,24,30H,9-14H2,(H,32,33);1-4,10-12,16,18,24H,5-9H2
InChIKeyMWCFSKUJCNCEAH-UHFFFAOYSA-N
XLogP7.93
TPSA133.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.90
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

US10233190, Example 1450
CID 66558640
2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid
CID 118690848
cyclohexyl 4-[(1R)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoate
CID 118690905
cyclohexyl 4-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]benzoate
CID 118690906
cyclohexyl 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoate
CID 118690907
1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 123488316
3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one;1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 157861705
1-[4-[1-hydroxy-2-(4H-imidazo[1,5-a]indol-4-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-(4H-imidazo[1,5-a]indol-4-yl)-1-(4-methylidenecyclohexyl)ethanol
CID 160808185
4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 70874398
4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid
CID 70874907
[1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate
CID 123704965
(5R,6S)-N-[[(5R)-5-[(1R,2R)-6-(dimethylcarbamoyl)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-5H-imidazo[5,1-a]isoindol-9-yl]methyl]-5-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 129296644

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid (CID 159688424) is 1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)N2CCC(C(O)CC3c4ccccc4-c4cncn43)CC2)cc1.OC(CC1c2ccccc2-c2cncn21)C1CCC(=C(F)F)CC1.
What is the InChIKey of 1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is MWCFSKUJCNCEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4.C19H20F2N2O/c30-24(14-22-20-3-1-2-4-21(20)23-15-27-16-29(22)23)18-9-11-28(12-10-18)25(31)13-17-5-7-19(8-6-17)26(32)33;20-19(21)13-7-5-12(6-8-13)18(24)9-16-14-3-1-2-4-15(14)17-10-22-11-23(16)17/h1-8,15-16,18,22,24,30H,9-14H2,(H,32,33);1-4,10-12,16,18,24H,5-9H2.
What are the key properties of 1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid?
1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 775.90 g/mol, XLogP of 7.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 159688424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).