1-benzyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid;tert-butyl 3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C75H70F15N7O10 — CID 161064497

About 1-benzyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid;tert-butyl 3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

1-benzyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid;tert-butyl 3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 161064497) has the molecular formula C75H70F15N7O10 and a molecular weight of 1514.39 g/mol. Its IUPAC name is 1-benzyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid;tert-butyl 3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid;tert-butyl 3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 161064497
• Molecular Formula: C75H70F15N7O10
• Molecular Weight: 1514.39 g/mol
• Exact Mass: 1513.49
• IUPAC Name: 1-benzyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid;tert-butyl 3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: CC(C)(C)OC(=O)C1(Oc2ccc(C(F)(F)F)cc2)CCCN(C(=O)c2cnccc2C(F)(F)F)C1.O=C(O)C1(Oc2ccc(C(F)(F)F)cc2)CCCN(Cc2ccccc2)C1.O=C(c1cnccc1C(F)(F)F)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCc3c([nH]c4ccccc34)C2)C1
• InChI: InChI=1S/C31H26F6N4O3.C24H24F6N2O4.C20H20F3NO3/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;1-21(2,3)36-20(34)22(35-16-7-5-15(6-8-16)23(25,26)27)10-4-12-32(14-22)19(33)17-13-31-11-9-18(17)24(28,29)30;21-20(22,23)16-7-9-17(10-8-16)27-19(18(25)26)11-4-12-24(14-19)13-15-5-2-1-3-6-15/h1-2,4-10,13,16,39H,3,11-12,14-15,17-18H2;5-9,11,13H,4,10,12,14H2,1-3H3;1-3,5-10H,4,11-14H2,(H,25,26)
• InChIKey: UDVKASSRFIWXAQ-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 197.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.39
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid;tert-butyl 3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 161064497) is 1-benzyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid;tert-butyl 3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

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

The canonical SMILES for 1-benzyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid;tert-butyl 3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CC(C)(C)OC(=O)C1(Oc2ccc(C(F)(F)F)cc2)CCCN(C(=O)c2cnccc2C(F)(F)F)C1.O=C(O)C1(Oc2ccc(C(F)(F)F)cc2)CCCN(Cc2ccccc2)C1.O=C(c1cnccc1C(F)(F)F)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCc3c([nH]c4ccccc34)C2)C1.

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

The InChIKey is UDVKASSRFIWXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N4O3.C24H24F6N2O4.C20H20F3NO3/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;1-21(2,3)36-20(34)22(35-16-7-5-15(6-8-16)23(25,26)27)10-4-12-32(14-22)19(33)17-13-31-11-9-18(17)24(28,29)30;21-20(22,23)16-7-9-17(10-8-16)27-19(18(25)26)11-4-12-24(14-19)13-15-5-2-1-3-6-15/h1-2,4-10,13,16,39H,3,11-12,14-15,17-18H2;5-9,11,13H,4,10,12,14H2,1-3H3;1-3,5-10H,4,11-14H2,(H,25,26).

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

1-benzyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid;tert-butyl 3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 1514.39 g/mol, XLogP of 15.96, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid;tert-butyl 3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate;[3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 161064497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).