[4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate

C74H90F10N8O10 — CID 71612115

About [4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate

[4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate (PubChem CID 71612115) has the molecular formula C74H90F10N8O10 and a molecular weight of 1441.56 g/mol. Its IUPAC name is [4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 71612115
• Molecular Formula: C74H90F10N8O10
• Molecular Weight: 1441.56 g/mol
• Exact Mass: 1440.66
• IUPAC Name: [4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCC[N+](C)(C)CCCC(=O)NCCCN(C)C(=O)CO[C@H]1Cc2ccccc2C12CCN(CC[C@@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C72H89F7N8O8.C2HF3O2/c1-82(35-16-34-80-64(88)23-15-44-87(3,4)43-14-6-9-24-65(89)83(2)41-42-84-36-29-59(30-37-84)95-68(92)81-62-22-13-11-20-60(62)52-17-7-5-8-18-52)66(90)49-93-63-47-53-19-10-12-21-61(53)69(63)31-38-85(39-32-69)40-33-70(55-25-27-58(73)28-26-55)50-86(51-94-70)67(91)54-45-56(71(74,75)76)48-57(46-54)72(77,78)79;3-2(4,5)1(6)7/h5,7-8,10-13,17-22,25-28,45-46,48,59,63H,6,9,14-16,23-24,29-44,47,49-51H2,1-4H3,(H-,80,81,88,92);(H,6,7)/t63-,70-;/m0./s1
• InChIKey: STOVFENHYHLBFV-NNFFQOLXSA-N
• XLogP: 11.07
• TPSA: 193.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.56
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate (CID 71612115) is [4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCC[N+](C)(C)CCCC(=O)NCCCN(C)C(=O)CO[C@H]1Cc2ccccc2C12CCN(CC[C@@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2.O=C([O-])C(F)(F)F.

What is the InChIKey of [4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is STOVFENHYHLBFV-NNFFQOLXSA-N. The full InChI is InChI=1S/C72H89F7N8O8.C2HF3O2/c1-82(35-16-34-80-64(88)23-15-44-87(3,4)43-14-6-9-24-65(89)83(2)41-42-84-36-29-59(30-37-84)95-68(92)81-62-22-13-11-20-60(62)52-17-7-5-8-18-52)66(90)49-93-63-47-53-19-10-12-21-61(53)69(63)31-38-85(39-32-69)40-33-70(55-25-27-58(73)28-26-55)50-86(51-94-70)67(91)54-45-56(71(74,75)76)48-57(46-54)72(77,78)79;3-2(4,5)1(6)7/h5,7-8,10-13,17-22,25-28,45-46,48,59,63H,6,9,14-16,23-24,29-44,47,49-51H2,1-4H3,(H-,80,81,88,92);(H,6,7)/t63-,70-;/m0./s1.

What are the key properties of [4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate?

[4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 1441.56 g/mol, XLogP of 11.07, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propylamino]-4-oxobutyl]-dimethyl-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 71612115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).