4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium

C78H97F9N5O13+ — CID 161081427

About 4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium

4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium (PubChem CID 161081427) has the molecular formula C78H97F9N5O13+ and a molecular weight of 1483.64 g/mol. Its IUPAC name is 4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium.

Molecular Properties

• Compound Name: 4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium
• PubChem CID: 161081427
• Molecular Formula: C78H97F9N5O13+
• Molecular Weight: 1483.64 g/mol
• Exact Mass: 1482.69
• IUPAC Name: 4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium
• SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(=O)CCC(=O)OC(c5cc(C(F)(F)F)nc6c(C(F)(F)F)cccc56)C5CCCCN5C(=O)OC(C)(C)C)ccc4[C@H]3CC[C@@]21C.CC[NH+](CC)CC.Cc1cc(C(OC(=O)CCC(=O)O)C2CCCCN2C(=O)OC(C)(C)C)c2cccc(C(F)(F)F)c2n1
• InChI: InChI=1S/C46H50F6N2O7.C26H31F3N2O6.C6H15N/c1-6-44(58)22-20-33-30-15-13-26-24-27(14-16-28(26)29(30)19-21-43(33,44)5)59-37(55)17-18-38(56)60-40(35-12-7-8-23-54(35)41(57)61-42(2,3)4)32-25-36(46(50,51)52)53-39-31(32)10-9-11-34(39)45(47,48)49;1-15-14-17(16-8-7-9-18(22(16)30-15)26(27,28)29)23(36-21(34)12-11-20(32)33)19-10-5-6-13-31(19)24(35)37-25(2,3)4;1-4-7(5-2)6-3/h1,9-11,14,16,24-25,29-30,33,35,40,58H,7-8,12-13,15,17-23H2,2-5H3;7-9,14,19,23H,5-6,10-13H2,1-4H3,(H,32,33);4-6H2,1-3H3/p+1/t29-,30-,33+,35?,40?,43+,44+;;/m1../s1
• InChIKey: UFYRPCHHBOPXFE-IRFNZDOHSA-O
• XLogP: 15.98
• TPSA: 225.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.64
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium?

The IUPAC name of 4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium (CID 161081427) is 4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium.

What is the SMILES notation for 4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium?

The canonical SMILES for 4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium is C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(=O)CCC(=O)OC(c5cc(C(F)(F)F)nc6c(C(F)(F)F)cccc56)C5CCCCN5C(=O)OC(C)(C)C)ccc4[C@H]3CC[C@@]21C.CC[NH+](CC)CC.Cc1cc(C(OC(=O)CCC(=O)O)C2CCCCN2C(=O)OC(C)(C)C)c2cccc(C(F)(F)F)c2n1.

What is the InChIKey of 4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium?

The InChIKey is UFYRPCHHBOPXFE-IRFNZDOHSA-O. The full InChI is InChI=1S/C46H50F6N2O7.C26H31F3N2O6.C6H15N/c1-6-44(58)22-20-33-30-15-13-26-24-27(14-16-28(26)29(30)19-21-43(33,44)5)59-37(55)17-18-38(56)60-40(35-12-7-8-23-54(35)41(57)61-42(2,3)4)32-25-36(46(50,51)52)53-39-31(32)10-9-11-34(39)45(47,48)49;1-15-14-17(16-8-7-9-18(22(16)30-15)26(27,28)29)23(36-21(34)12-11-20(32)33)19-10-5-6-13-31(19)24(35)37-25(2,3)4;1-4-7(5-2)6-3/h1,9-11,14,16,24-25,29-30,33,35,40,58H,7-8,12-13,15,17-23H2,2-5H3;7-9,14,19,23H,5-6,10-13H2,1-4H3,(H,32,33);4-6H2,1-3H3/p+1/t29-,30-,33+,35?,40?,43+,44+;;/m1../s1.

What are the key properties of 4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium?

4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium has a molecular weight of 1483.64 g/mol, XLogP of 15.98, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl] 1-O-[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanedioate;4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]methoxy]-4-oxobutanoic acid;triethylazanium is sourced from PubChem (CID 161081427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).