(2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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

C75H103F6N11O7 — CID 160921414

About (2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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 160921414) has the molecular formula C75H103F6N11O7 and a molecular weight of 1384.71 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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: 160921414
• Molecular Formula: C75H103F6N11O7
• Molecular Weight: 1384.71 g/mol
• Exact Mass: 1383.79
• IUPAC Name: (2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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)(CCC2c3ccccc3-c3cncn32)CC1.CC(C)[C@H](N)C(=O)N1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.FC1(CCC2c3ccccc3-c3cncn32)CCNCC1.O=CC(F)(F)F
• InChI: InChI=1S/C23H30FN3O.C22H29FN4O.C17H20FN3.C10H19NO4.C2HF3O.CH4/c1-16(2)17(3)22(28)26-12-10-23(24,11-13-26)9-8-20-18-6-4-5-7-19(18)21-14-25-15-27(20)21;1-15(2)20(24)21(28)26-11-9-22(23,10-12-26)8-7-18-16-5-3-4-6-17(16)19-13-25-14-27(18)19;18-17(7-9-19-10-8-17)6-5-15-13-3-1-2-4-14(13)16-11-20-12-21(15)16;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;3-2(4,5)1-6;/h4-7,14-17,20H,8-13H2,1-3H3;3-6,13-15,18,20H,7-12,24H2,1-2H3;1-4,11-12,15,19H,5-10H2;6-7H,1-5H3,(H,11,14)(H,12,13);1H;1H4/t17-,20?;18?,20-;;;;/m00..../s1
• InChIKey: SSBSONPTFWGBKR-WRZXKPEWSA-N
• XLogP: 14.73
• TPSA: 224.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.71
LogP ≤ 5	14.73
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-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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 160921414) is (2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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)(CCC2c3ccccc3-c3cncn32)CC1.CC(C)[C@H](N)C(=O)N1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.FC1(CCC2c3ccccc3-c3cncn32)CCNCC1.O=CC(F)(F)F.

What is the InChIKey of (2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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 SSBSONPTFWGBKR-WRZXKPEWSA-N. The full InChI is InChI=1S/C23H30FN3O.C22H29FN4O.C17H20FN3.C10H19NO4.C2HF3O.CH4/c1-16(2)17(3)22(28)26-12-10-23(24,11-13-26)9-8-20-18-6-4-5-7-19(18)21-14-25-15-27(20)21;1-15(2)20(24)21(28)26-11-9-22(23,10-12-26)8-7-18-16-5-3-4-6-17(16)19-13-25-14-27(18)19;18-17(7-9-19-10-8-17)6-5-15-13-3-1-2-4-14(13)16-11-20-12-21(15)16;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;3-2(4,5)1-6;/h4-7,14-17,20H,8-13H2,1-3H3;3-6,13-15,18,20H,7-12,24H2,1-2H3;1-4,11-12,15,19H,5-10H2;6-7H,1-5H3,(H,11,14)(H,12,13);1H;1H4/t17-,20?;18?,20-;;;;/m00..../s1.

What are the key properties of (2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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 1384.71 g/mol, XLogP of 14.73, 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-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;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 160921414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).