6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

C136H163F25N16O9 — CID 167563698

IUPAC6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(CN3CCC(CO)C(F)(F)C3)cc2C(F)(F)F)C1=O.CC(C)N1Cc2c(cc(CN3CCC(F)(F)C(O)C3)cc2C(F)(F)F)C1=O.CC(C)N1Cc2c(cc(CN3CCC4(CC3)CC4)cc2C(F)(F)F)C1=O.CC(C)N1Cc2c(cc(CN3CCC4CC4C3)cc2C(F)(F)F)C1=O.CC(C)N1Cc2c(cc(CN3CCc4cccnc4C3)cc2C(F)(F)F)C1=O.CC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(C(C)C)C3=O)CC1.[C-]#[N+]C1(C)CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C21H22F3N3O.C20H24F3N3O.C20H25F3N2O.C19H23F5N2O2.C19H23F3N2O.C19H25F3N2O.C18H21F5N2O2/c1-13(2)27-11-17-16(20(27)28)8-14(9-18(17)21(22,23)24)10-26-7-5-15-4-3-6-25-19(15)12-26;1-13(2)26-12-16-15(18(26)27)9-14(10-17(16)20(21,22)23)11-25-7-5-19(3,24-4)6-8-25;1-13(2)25-12-16-15(18(25)26)9-14(10-17(16)20(21,22)23)11-24-7-5-19(3-4-19)6-8-24;1-11(2)26-8-15-14(17(26)28)5-12(6-16(15)19(22,23)24)7-25-4-3-13(9-27)18(20,21)10-25;1-11(2)24-10-16-15(18(24)25)5-12(6-17(16)19(20,21)22)8-23-4-3-13-7-14(13)9-23;1-12(2)24-11-16-15(18(24)25)8-14(9-17(16)19(20,21)22)10-23-6-4-13(3)5-7-23;1-10(2)25-8-13-12(16(25)27)5-11(6-14(13)18(21,22)23)7-24-4-3-17(19,20)15(26)9-24/h3-4,6,8-9,13H,5,7,10-12H2,1-2H3;9-10,13H,5-8,11-12H2,1-3H3;9-10,13H,3-8,11-12H2,1-2H3;5-6,11,13,27H,3-4,7-10H2,1-2H3;5-6,11,13-14H,3-4,7-10H2,1-2H3;8-9,12-13H,4-7,10-11H2,1-3H3;5-6,10,15,26H,3-4,7-9H2,1-2H3
InChIKeyDZRPDSOECVKVAP-UHFFFAOYSA-N
MW2640.85 g/mol
LogP27.82
Rot. Bonds22

About 6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 167563698) has the molecular formula C136H163F25N16O9 and a molecular weight of 2640.85 g/mol. Its IUPAC name is 6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID167563698
Molecular FormulaC136H163F25N16O9
Molecular Weight2640.85 g/mol
Exact Mass2639.24
IUPAC Name6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(CN3CCC(CO)C(F)(F)C3)cc2C(F)(F)F)C1=O.CC(C)N1Cc2c(cc(CN3CCC(F)(F)C(O)C3)cc2C(F)(F)F)C1=O.CC(C)N1Cc2c(cc(CN3CCC4(CC3)CC4)cc2C(F)(F)F)C1=O.CC(C)N1Cc2c(cc(CN3CCC4CC4C3)cc2C(F)(F)F)C1=O.CC(C)N1Cc2c(cc(CN3CCc4cccnc4C3)cc2C(F)(F)F)C1=O.CC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(C(C)C)C3=O)CC1.[C-]#[N+]C1(C)CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C21H22F3N3O.C20H24F3N3O.C20H25F3N2O.C19H23F5N2O2.C19H23F3N2O.C19H25F3N2O.C18H21F5N2O2/c1-13(2)27-11-17-16(20(27)28)8-14(9-18(17)21(22,23)24)10-26-7-5-15-4-3-6-25-19(15)12-26;1-13(2)26-12-16-15(18(26)27)9-14(10-17(16)20(21,22)23)11-25-7-5-19(3,24-4)6-8-25;1-13(2)25-12-16-15(18(25)26)9-14(10-17(16)20(21,22)23)11-24-7-5-19(3-4-19)6-8-24;1-11(2)26-8-15-14(17(26)28)5-12(6-16(15)19(22,23)24)7-25-4-3-13(9-27)18(20,21)10-25;1-11(2)24-10-16-15(18(24)25)5-12(6-17(16)19(20,21)22)8-23-4-3-13-7-14(13)9-23;1-12(2)24-11-16-15(18(24)25)8-14(9-17(16)19(20,21)22)10-23-6-4-13(3)5-7-23;1-10(2)25-8-13-12(16(25)27)5-11(6-14(13)18(21,22)23)7-24-4-3-17(19,20)15(26)9-24/h3-4,6,8-9,13H,5,7,10-12H2,1-2H3;9-10,13H,5-8,11-12H2,1-3H3;9-10,13H,3-8,11-12H2,1-2H3;5-6,11,13,27H,3-4,7-10H2,1-2H3;5-6,11,13-14H,3-4,7-10H2,1-2H3;8-9,12-13H,4-7,10-11H2,1-3H3;5-6,10,15,26H,3-4,7-9H2,1-2H3
InChIKeyDZRPDSOECVKVAP-UHFFFAOYSA-N
XLogP27.82
TPSA222.56 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002640.85
LogP ≤ 527.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-fluoro-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167540417
6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167580755
6-[(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3,3-difluoro-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-fluoro-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167659501
6-[(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3,3-difluoro-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-fluoro-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-methoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167685847
6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167702055

Frequently Asked Questions

What is the IUPAC name of 6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 167563698) is 6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)N1Cc2c(cc(CN3CCC(CO)C(F)(F)C3)cc2C(F)(F)F)C1=O.CC(C)N1Cc2c(cc(CN3CCC(F)(F)C(O)C3)cc2C(F)(F)F)C1=O.CC(C)N1Cc2c(cc(CN3CCC4(CC3)CC4)cc2C(F)(F)F)C1=O.CC(C)N1Cc2c(cc(CN3CCC4CC4C3)cc2C(F)(F)F)C1=O.CC(C)N1Cc2c(cc(CN3CCc4cccnc4C3)cc2C(F)(F)F)C1=O.CC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(C(C)C)C3=O)CC1.[C-]#[N+]C1(C)CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(C(C)C)C3=O)CC1.
What is the InChIKey of 6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is DZRPDSOECVKVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O.C20H24F3N3O.C20H25F3N2O.C19H23F5N2O2.C19H23F3N2O.C19H25F3N2O.C18H21F5N2O2/c1-13(2)27-11-17-16(20(27)28)8-14(9-18(17)21(22,23)24)10-26-7-5-15-4-3-6-25-19(15)12-26;1-13(2)26-12-16-15(18(26)27)9-14(10-17(16)20(21,22)23)11-25-7-5-19(3,24-4)6-8-25;1-13(2)25-12-16-15(18(25)26)9-14(10-17(16)20(21,22)23)11-24-7-5-19(3-4-19)6-8-24;1-11(2)26-8-15-14(17(26)28)5-12(6-16(15)19(22,23)24)7-25-4-3-13(9-27)18(20,21)10-25;1-11(2)24-10-16-15(18(24)25)5-12(6-17(16)19(20,21)22)8-23-4-3-13-7-14(13)9-23;1-12(2)24-11-16-15(18(24)25)8-14(9-17(16)19(20,21)22)10-23-6-4-13(3)5-7-23;1-10(2)25-8-13-12(16(25)27)5-11(6-14(13)18(21,22)23)7-24-4-3-17(19,20)15(26)9-24/h3-4,6,8-9,13H,5,7,10-12H2,1-2H3;9-10,13H,5-8,11-12H2,1-3H3;9-10,13H,3-8,11-12H2,1-2H3;5-6,11,13,27H,3-4,7-10H2,1-2H3;5-6,11,13-14H,3-4,7-10H2,1-2H3;8-9,12-13H,4-7,10-11H2,1-3H3;5-6,10,15,26H,3-4,7-9H2,1-2H3.
What are the key properties of 6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 2640.85 g/mol, XLogP of 27.82, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4,4-difluoro-3-hydroxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-isocyano-4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 167563698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).