2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride

C62H56Cl2F12N8O7 — CID 159475497

About 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride

2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride (PubChem CID 159475497) has the molecular formula C62H56Cl2F12N8O7 and a molecular weight of 1324.06 g/mol. Its IUPAC name is 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride
• PubChem CID: 159475497
• Molecular Formula: C62H56Cl2F12N8O7
• Molecular Weight: 1324.06 g/mol
• Exact Mass: 1322.35
• IUPAC Name: 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride
• SMILES: Cl.Cl.O=C(c1cnccc1C(F)(F)F)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCc3c([nH]c4ccccc34)C2)C1.O=C(c1cnccc1C(F)(F)F)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)O)C1.c1ccc2c3c([nH]c2c1)CNCC3
• InChI: InChI=1S/C31H26F6N4O3.C20H16F6N2O4.C11H12N2.2ClH/c32-30(33,34)19-6-8-20(9-7-19)44-29(28(43)40-15-11-22-21-4-1-2-5-25(21)39-26(22)17-40)12-3-14-41(18-29)27(42)23-16-38-13-10-24(23)31(35,36)37;21-19(22,23)12-2-4-13(5-3-12)32-18(17(30)31)7-1-9-28(11-18)16(29)14-10-27-8-6-15(14)20(24,25)26;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;;/h1-2,4-10,13,16,39H,3,11-12,14-15,17-18H2;2-6,8,10H,1,7,9,11H2,(H,30,31);1-4,12-13H,5-7H2;2*1H
• InChIKey: WJYMHBTYVFFFRX-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 186.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1324.06
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride?

The IUPAC name of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride (CID 159475497) is 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride?

The canonical SMILES for 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride is Cl.Cl.O=C(c1cnccc1C(F)(F)F)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCc3c([nH]c4ccccc34)C2)C1.O=C(c1cnccc1C(F)(F)F)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)O)C1.c1ccc2c3c([nH]c2c1)CNCC3.

What is the InChIKey of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride?

The InChIKey is WJYMHBTYVFFFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N4O3.C20H16F6N2O4.C11H12N2.2ClH/c32-30(33,34)19-6-8-20(9-7-19)44-29(28(43)40-15-11-22-21-4-1-2-5-25(21)39-26(22)17-40)12-3-14-41(18-29)27(42)23-16-38-13-10-24(23)31(35,36)37;21-19(22,23)12-2-4-13(5-3-12)32-18(17(30)31)7-1-9-28(11-18)16(29)14-10-27-8-6-15(14)20(24,25)26;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;;/h1-2,4-10,13,16,39H,3,11-12,14-15,17-18H2;2-6,8,10H,1,7,9,11H2,(H,30,31);1-4,12-13H,5-7H2;2*1H.

What are the key properties of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride?

2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride has a molecular weight of 1324.06 g/mol, XLogP of 13.15, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 159475497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).