[(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride

C88H102Cl2F3N15O15 — CID 158783080

About [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride

[(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 158783080) has the molecular formula C88H102Cl2F3N15O15 and a molecular weight of 1737.77 g/mol. Its IUPAC name is [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

• Compound Name: [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride
• PubChem CID: 158783080
• Molecular Formula: C88H102Cl2F3N15O15
• Molecular Weight: 1737.77 g/mol
• Exact Mass: 1735.70
• IUPAC Name: [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](O)C1.CC(C)(C)OC(=O)N1CCC[C@H](Oc2cc(C#N)ccn2)C1.Cl.N#Cc1ccnc(Cl)c1.N#Cc1ccnc(O[C@H]2CCCN(C(=O)c3ccccc3)C2)c1.N#Cc1ccnc(O[C@H]2CCCNC2)c1.NCc1ccnc(O[C@H]2CCCN(C(=O)c3ccccc3)C2)c1.O=C(O)C(F)(F)F.O=C(O)c1ccccc1
• InChI: InChI=1S/C18H21N3O2.C18H17N3O2.C16H21N3O3.C11H13N3O.C10H19NO3.C7H6O2.C6H3ClN2.C2HF3O2.ClH/c2*19-12-14-8-9-20-17(11-14)23-16-7-4-10-21(13-16)18(22)15-5-2-1-3-6-15;1-16(2,3)22-15(20)19-8-4-5-13(11-19)21-14-9-12(10-17)6-7-18-14;12-7-9-3-5-14-11(6-9)15-10-2-1-4-13-8-10;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;8-7(9)6-4-2-1-3-5-6;7-6-3-5(4-8)1-2-9-6;3-2(4,5)1(6)7;/h1-3,5-6,8-9,11,16H,4,7,10,12-13,19H2;1-3,5-6,8-9,11,16H,4,7,10,13H2;6-7,9,13H,4-5,8,11H2,1-3H3;3,5-6,10,13H,1-2,4,8H2;8,12H,4-7H2,1-3H3;1-5H,(H,8,9);1-3H;(H,6,7);1H/t2*16-;13-;10-;8-;;;;/m00000..../s1
• InChIKey: IMWOBSMUQPTZLT-IMPLORQDSA-N
• XLogP: 14.10
• TPSA: 429.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.77
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride?

The IUPAC name of [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride (CID 158783080) is [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride.

What is the SMILES notation for [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride?

The canonical SMILES for [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride is CC(C)(C)OC(=O)N1CCC[C@H](O)C1.CC(C)(C)OC(=O)N1CCC[C@H](Oc2cc(C#N)ccn2)C1.Cl.N#Cc1ccnc(Cl)c1.N#Cc1ccnc(O[C@H]2CCCN(C(=O)c3ccccc3)C2)c1.N#Cc1ccnc(O[C@H]2CCCNC2)c1.NCc1ccnc(O[C@H]2CCCN(C(=O)c3ccccc3)C2)c1.O=C(O)C(F)(F)F.O=C(O)c1ccccc1.

What is the InChIKey of [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride?

The InChIKey is IMWOBSMUQPTZLT-IMPLORQDSA-N. The full InChI is InChI=1S/C18H21N3O2.C18H17N3O2.C16H21N3O3.C11H13N3O.C10H19NO3.C7H6O2.C6H3ClN2.C2HF3O2.ClH/c2*19-12-14-8-9-20-17(11-14)23-16-7-4-10-21(13-16)18(22)15-5-2-1-3-6-15;1-16(2,3)22-15(20)19-8-4-5-13(11-19)21-14-9-12(10-17)6-7-18-14;12-7-9-3-5-14-11(6-9)15-10-2-1-4-13-8-10;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;8-7(9)6-4-2-1-3-5-6;7-6-3-5(4-8)1-2-9-6;3-2(4,5)1(6)7;/h1-3,5-6,8-9,11,16H,4,7,10,12-13,19H2;1-3,5-6,8-9,11,16H,4,7,10,13H2;6-7,9,13H,4-5,8,11H2,1-3H3;3,5-6,10,13H,1-2,4,8H2;8,12H,4-7H2,1-3H3;1-5H,(H,8,9);1-3H;(H,6,7);1H/t2*16-;13-;10-;8-;;;;/m00000..../s1.

What are the key properties of [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride?

[(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 1737.77 g/mol, XLogP of 14.10, 12 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone;benzoic acid;2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile;tert-butyl (3S)-3-[(4-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 158783080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).