tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride

C104H120ClF2N21O14 — CID 162242843

About tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride

tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride (PubChem CID 162242843) has the molecular formula C104H120ClF2N21O14 and a molecular weight of 1961.69 g/mol. Its IUPAC name is tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride.

Molecular Properties

• Compound Name: tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride
• PubChem CID: 162242843
• Molecular Formula: C104H120ClF2N21O14
• Molecular Weight: 1961.69 g/mol
• Exact Mass: 1959.90
• IUPAC Name: tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)c2ccccc2)CC1.Cn1ccnc1C(O)(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.Cn1ccnc1C(O)(c1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1.Cn1ccnc1C(O)(c1ccccc1)C1CCNCC1.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=C(c1ccccc1)C1CC[NH2+]CC1.[Cl-]
• InChI: InChI=1S/C27H25FN8O3.C21H29N3O3.C17H23NO3.C16H21N3O.C12H15NO.C11H6FN5O3.ClH/c1-34-13-9-29-26(34)27(39,17-5-3-2-4-6-17)18-7-11-35(12-8-18)25(38)23(37)19-15-30-22-21(19)20(28)16-31-24(22)36-14-10-32-33-36;1-20(2,3)27-19(25)24-13-10-17(11-14-24)21(26,16-8-6-5-7-9-16)18-22-12-15-23(18)4;1-17(2,3)21-16(20)18-11-9-14(10-12-18)15(19)13-7-5-4-6-8-13;1-19-12-11-18-15(19)16(20,13-5-3-2-4-6-13)14-7-9-17-10-8-14;14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20;/h2-6,9-10,13-16,18,30,39H,7-8,11-12H2,1H3;5-9,12,15,17,26H,10-11,13-14H2,1-4H3;4-8,14H,9-12H2,1-3H3;2-6,11-12,14,17,20H,7-10H2,1H3;1-5,11,13H,6-9H2;1-4,13H,(H,19,20);1H
• InChIKey: SQPOHFUVFZCTQG-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 446.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1961.69
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride?

The IUPAC name of tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride (CID 162242843) is tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride.

What is the SMILES notation for tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride?

The canonical SMILES for tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride is CC(C)(C)OC(=O)N1CCC(C(=O)c2ccccc2)CC1.Cn1ccnc1C(O)(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.Cn1ccnc1C(O)(c1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1.Cn1ccnc1C(O)(c1ccccc1)C1CCNCC1.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=C(c1ccccc1)C1CC[NH2+]CC1.[Cl-].

What is the InChIKey of tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride?

The InChIKey is SQPOHFUVFZCTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O3.C21H29N3O3.C17H23NO3.C16H21N3O.C12H15NO.C11H6FN5O3.ClH/c1-34-13-9-29-26(34)27(39,17-5-3-2-4-6-17)18-7-11-35(12-8-18)25(38)23(37)19-15-30-22-21(19)20(28)16-31-24(22)36-14-10-32-33-36;1-20(2,3)27-19(25)24-13-10-17(11-14-24)21(26,16-8-6-5-7-9-16)18-22-12-15-23(18)4;1-17(2,3)21-16(20)18-11-9-14(10-12-18)15(19)13-7-5-4-6-8-13;1-19-12-11-18-15(19)16(20,13-5-3-2-4-6-13)14-7-9-17-10-8-14;14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20;/h2-6,9-10,13-16,18,30,39H,7-8,11-12H2,1H3;5-9,12,15,17,26H,10-11,13-14H2,1-4H3;4-8,14H,9-12H2,1-3H3;2-6,11-12,14,17,20H,7-10H2,1H3;1-5,11,13H,6-9H2;1-4,13H,(H,19,20);1H.

What are the key properties of tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride?

tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride has a molecular weight of 1961.69 g/mol, XLogP of 9.25, 19 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-benzoylpiperidine-1-carboxylate;tert-butyl 4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1-carboxylate;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;(1-methylimidazol-2-yl)-phenyl-piperidin-4-ylmethanol;phenyl(piperidin-1-ium-4-yl)methanone;chloride is sourced from PubChem (CID 162242843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).