4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride

C43H38Cl2F6N2O6 — CID 162667025

About 4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride

4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride (PubChem CID 162667025) has the molecular formula C43H38Cl2F6N2O6 and a molecular weight of 863.68 g/mol. Its IUPAC name is 4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride.

Molecular Properties

• Compound Name: 4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride
• PubChem CID: 162667025
• Molecular Formula: C43H38Cl2F6N2O6
• Molecular Weight: 863.68 g/mol
• Exact Mass: 862.20
• IUPAC Name: 4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride
• SMILES: Cl.O=C(CCC(=O)O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C43H37ClF6N2O6.ClH/c44-26-17-15-24(16-18-26)23-11-13-25(14-12-23)36-38(55)28-6-1-2-7-29(28)39(56)41(36)58-35(54)20-19-34(53)57-40(32-10-3-4-21-51-32)30-22-33(43(48,49)50)52-37-27(30)8-5-9-31(37)42(45,46)47;/h1-2,5-9,15-18,22-23,25,32,40,51H,3-4,10-14,19-21H2;1H/t23?,25?,32-,40+;/m0./s1
• InChIKey: SJKXHUVLZWUUAT-GOZLNOFYSA-N
• XLogP: 10.70
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.68
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride?

The IUPAC name of 4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride (CID 162667025) is 4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride.

What is the SMILES notation for 4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride?

The canonical SMILES for 4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride is Cl.O=C(CCC(=O)O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O.

What is the InChIKey of 4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride?

The InChIKey is SJKXHUVLZWUUAT-GOZLNOFYSA-N. The full InChI is InChI=1S/C43H37ClF6N2O6.ClH/c44-26-17-15-24(16-18-26)23-11-13-25(14-12-23)36-38(55)28-6-1-2-7-29(28)39(56)41(36)58-35(54)20-19-34(53)57-40(32-10-3-4-21-51-32)30-22-33(43(48,49)50)52-37-27(30)8-5-9-31(37)42(45,46)47;/h1-2,5-9,15-18,22-23,25,32,40,51H,3-4,10-14,19-21H2;1H/t23?,25?,32-,40+;/m0./s1.

What are the key properties of 4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride?

4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride has a molecular weight of 863.68 g/mol, XLogP of 10.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride is sourced from PubChem (CID 162667025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).