(2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde

C75H100F9N11O7 — CID 158232103

About (2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde

(2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158232103) has the molecular formula C75H100F9N11O7 and a molecular weight of 1438.68 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158232103
• Molecular Formula: C75H100F9N11O7
• Molecular Weight: 1438.68 g/mol
• Exact Mass: 1437.77
• IUPAC Name: (2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(C)C(NC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](C)C(=O)N1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.CC(C)[C@H](N)C(=O)N1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.Fc1cccc2c1C(CCC1(F)CCNCC1)n1cncc1-2.O=CC(F)(F)F
• InChI: InChI=1S/C23H29F2N3O.C22H28F2N4O.C17H19F2N3.C10H19NO4.C2HF3O.CH4/c1-15(2)16(3)22(29)27-11-9-23(25,10-12-27)8-7-19-21-17(5-4-6-18(21)24)20-13-26-14-28(19)20;1-14(2)20(25)21(29)27-10-8-22(24,9-11-27)7-6-17-19-15(4-3-5-16(19)23)18-12-26-13-28(17)18;18-13-3-1-2-12-15-10-21-11-22(15)14(16(12)13)4-5-17(19)6-8-20-9-7-17;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;3-2(4,5)1-6;/h4-6,13-16,19H,7-12H2,1-3H3;3-5,12-14,17,20H,6-11,25H2,1-2H3;1-3,10-11,14,20H,4-9H2;6-7H,1-5H3,(H,11,14)(H,12,13);1H;1H4/t16-,19?;17?,20-;;;;/m00..../s1
• InChIKey: GEMQRBCTRCHYAX-ANDDFTTMSA-N
• XLogP: 15.15
• TPSA: 224.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.68
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde (CID 158232103) is (2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde is C.CC(C)C(NC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](C)C(=O)N1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.CC(C)[C@H](N)C(=O)N1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.Fc1cccc2c1C(CCC1(F)CCNCC1)n1cncc1-2.O=CC(F)(F)F.

What is the InChIKey of (2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is GEMQRBCTRCHYAX-ANDDFTTMSA-N. The full InChI is InChI=1S/C23H29F2N3O.C22H28F2N4O.C17H19F2N3.C10H19NO4.C2HF3O.CH4/c1-15(2)16(3)22(29)27-11-9-23(25,10-12-27)8-7-19-21-17(5-4-6-18(21)24)20-13-26-14-28(19)20;1-14(2)20(25)21(29)27-10-8-22(24,9-11-27)7-6-17-19-15(4-3-5-16(19)23)18-12-26-13-28(17)18;18-13-3-1-2-12-15-10-21-11-22(15)14(16(12)13)4-5-17(19)6-8-20-9-7-17;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;3-2(4,5)1-6;/h4-6,13-16,19H,7-12H2,1-3H3;3-5,12-14,17,20H,6-11,25H2,1-2H3;1-3,10-11,14,20H,4-9H2;6-7H,1-5H3,(H,11,14)(H,12,13);1H;1H4/t16-,19?;17?,20-;;;;/m00..../s1.

What are the key properties of (2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde?

(2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1438.68 g/mol, XLogP of 15.15, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158232103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).