[1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride

C76H92Cl3F7N8O8 — CID 86761906

About [1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride

[1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride (PubChem CID 86761906) has the molecular formula C76H92Cl3F7N8O8 and a molecular weight of 1484.96 g/mol. Its IUPAC name is [1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride.

Molecular Properties

• Compound Name: [1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride
• PubChem CID: 86761906
• Molecular Formula: C76H92Cl3F7N8O8
• Molecular Weight: 1484.96 g/mol
• Exact Mass: 1482.60
• IUPAC Name: [1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride
• SMILES: CN(CCCCCC(=O)N(C)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1cccc(C(=O)N(C)CCCN(C)C(=O)CO[C@H]2Cc3ccccc3C23CCN(CC[C@@]2(c4ccc(F)cc4)CN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CO2)CC3)c1.Cl.Cl.Cl
• InChI: InChI=1S/C76H89F7N8O8.3ClH/c1-85(35-14-6-9-25-68(92)87(3)43-44-89-38-30-63(31-39-89)99-72(96)84-66-24-13-11-22-64(66)55-18-7-5-8-19-55)50-54-17-15-21-57(45-54)70(94)88(4)37-16-36-86(2)69(93)51-97-67-48-56-20-10-12-23-65(56)73(67)32-40-90(41-33-73)42-34-74(59-26-28-62(77)29-27-59)52-91(53-98-74)71(95)58-46-60(75(78,79)80)49-61(47-58)76(81,82)83;;;/h5,7-8,10-13,15,17-24,26-29,45-47,49,63,67H,6,9,14,16,25,30-44,48,50-53H2,1-4H3,(H,84,96);3*1H/t67-,74-;;;/m0.../s1
• InChIKey: QUJQDEODFCIORU-WUCVILEDSA-N
• XLogP: 14.27
• TPSA: 147.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1484.96
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

The IUPAC name of [1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride (CID 86761906) is [1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride.

What is the SMILES notation for [1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

The canonical SMILES for [1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride is CN(CCCCCC(=O)N(C)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1cccc(C(=O)N(C)CCCN(C)C(=O)CO[C@H]2Cc3ccccc3C23CCN(CC[C@@]2(c4ccc(F)cc4)CN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CO2)CC3)c1.Cl.Cl.Cl.

What is the InChIKey of [1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

The InChIKey is QUJQDEODFCIORU-WUCVILEDSA-N. The full InChI is InChI=1S/C76H89F7N8O8.3ClH/c1-85(35-14-6-9-25-68(92)87(3)43-44-89-38-30-63(31-39-89)99-72(96)84-66-24-13-11-22-64(66)55-18-7-5-8-19-55)50-54-17-15-21-57(45-54)70(94)88(4)37-16-36-86(2)69(93)51-97-67-48-56-20-10-12-23-65(56)73(67)32-40-90(41-33-73)42-34-74(59-26-28-62(77)29-27-59)52-91(53-98-74)71(95)58-46-60(75(78,79)80)49-61(47-58)76(81,82)83;;;/h5,7-8,10-13,15,17-24,26-29,45-47,49,63,67H,6,9,14,16,25,30-44,48,50-53H2,1-4H3,(H,84,96);3*1H/t67-,74-;;;/m0.../s1.

What are the key properties of [1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

[1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride has a molecular weight of 1484.96 g/mol, XLogP of 14.27, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[[3-[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]propyl-methylcarbamoyl]phenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride is sourced from PubChem (CID 86761906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).