4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine

C48H60Cl2F2N6O3 — CID 161144276

About 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine

4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine (PubChem CID 161144276) has the molecular formula C48H60Cl2F2N6O3 and a molecular weight of 877.95 g/mol. Its IUPAC name is 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine.

Molecular Properties

• Compound Name: 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine
• PubChem CID: 161144276
• Molecular Formula: C48H60Cl2F2N6O3
• Molecular Weight: 877.95 g/mol
• Exact Mass: 876.41
• IUPAC Name: 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine
• SMILES: C1CCNCC1.O=C(C1CCC(F)(CC[C@H]2c3c(Cl)cccc3-c3cncn32)CC1)N1CCCCC1.O=C(O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
• InChI: InChI=1S/C24H29ClFN3O.C19H20ClFN2O2.C5H11N/c25-19-6-4-5-18-21-15-27-16-29(21)20(22(18)19)9-12-24(26)10-7-17(8-11-24)23(30)28-13-2-1-3-14-28;20-14-3-1-2-13-16-10-22-11-23(16)15(17(13)14)6-9-19(21)7-4-12(5-8-19)18(24)25;1-2-4-6-5-3-1/h4-6,15-17,20H,1-3,7-14H2;1-3,10-12,15H,4-9H2,(H,24,25);6H,1-5H2/t17?,20-,24?;;/m0../s1
• InChIKey: UNVPOXUATZJLMU-RNRGJUHPSA-N
• XLogP: 11.43
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.95
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine?

The IUPAC name of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine (CID 161144276) is 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine.

What is the SMILES notation for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine?

The canonical SMILES for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine is C1CCNCC1.O=C(C1CCC(F)(CC[C@H]2c3c(Cl)cccc3-c3cncn32)CC1)N1CCCCC1.O=C(O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.

What is the InChIKey of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine?

The InChIKey is UNVPOXUATZJLMU-RNRGJUHPSA-N. The full InChI is InChI=1S/C24H29ClFN3O.C19H20ClFN2O2.C5H11N/c25-19-6-4-5-18-21-15-27-16-29(21)20(22(18)19)9-12-24(26)10-7-17(8-11-24)23(30)28-13-2-1-3-14-28;20-14-3-1-2-13-16-10-22-11-23(16)15(17(13)14)6-9-19(21)7-4-12(5-8-19)18(24)25;1-2-4-6-5-3-1/h4-6,15-17,20H,1-3,7-14H2;1-3,10-12,15H,4-9H2,(H,24,25);6H,1-5H2/t17?,20-,24?;;/m0../s1.

What are the key properties of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine?

4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine has a molecular weight of 877.95 g/mol, XLogP of 11.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid;[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]-piperidin-1-ylmethanone;piperidine is sourced from PubChem (CID 161144276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).