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

C75H90Cl3F7N8O9 — CID 140610976

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

[1-[2-[6-[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]propyl-methylcarbamoyl]-3-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride (PubChem CID 140610976) has the molecular formula C75H90Cl3F7N8O9 and a molecular weight of 1486.94 g/mol. Its IUPAC name is [1-[2-[6-[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]propyl-methylcarbamoyl]-3-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride.

Molecular Properties

• Compound Name: [1-[2-[6-[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]propyl-methylcarbamoyl]-3-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride
• PubChem CID: 140610976
• Molecular Formula: C75H90Cl3F7N8O9
• Molecular Weight: 1486.94 g/mol
• Exact Mass: 1484.58
• IUPAC Name: [1-[2-[6-[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]propyl-methylcarbamoyl]-3-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride
• SMILES: COc1cc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1C(=O)N(C)CCCN(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.Cl.Cl.Cl
• InChI: InChI=1S/C75H87F7N8O9.3ClH/c1-85(35-15-36-87(3)70(94)62-28-27-59(48-65(62)96-4)83-34-14-6-9-22-67(91)86(2)42-43-88-37-29-60(30-38-88)99-71(95)84-64-21-13-11-19-61(64)52-16-7-5-8-17-52)68(92)49-97-66-46-53-18-10-12-20-63(53)72(66)31-39-89(40-32-72)41-33-73(55-23-25-58(76)26-24-55)50-90(51-98-73)69(93)54-44-56(74(77,78)79)47-57(45-54)75(80,81)82;;;/h5,7-8,10-13,16-21,23-28,44-45,47-48,60,66,83H,6,9,14-15,22,29-43,46,49-51H2,1-4H3,(H,84,95);3*1H/t66-,73-;;;/m0.../s1
• InChIKey: KHWNCOXRCMLGTE-RDKGIYKYSA-N
• XLogP: 14.26
• TPSA: 165.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.94
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[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]propyl-methylcarbamoyl]-3-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

The IUPAC name of [1-[2-[6-[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]propyl-methylcarbamoyl]-3-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride (CID 140610976) is [1-[2-[6-[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]propyl-methylcarbamoyl]-3-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride.

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

The canonical SMILES for [1-[2-[6-[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]propyl-methylcarbamoyl]-3-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride is COc1cc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1C(=O)N(C)CCCN(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.Cl.Cl.Cl.

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

The InChIKey is KHWNCOXRCMLGTE-RDKGIYKYSA-N. The full InChI is InChI=1S/C75H87F7N8O9.3ClH/c1-85(35-15-36-87(3)70(94)62-28-27-59(48-65(62)96-4)83-34-14-6-9-22-67(91)86(2)42-43-88-37-29-60(30-38-88)99-71(95)84-64-21-13-11-19-61(64)52-16-7-5-8-17-52)68(92)49-97-66-46-53-18-10-12-20-63(53)72(66)31-39-89(40-32-72)41-33-73(55-23-25-58(76)26-24-55)50-90(51-98-73)69(93)54-44-56(74(77,78)79)47-57(45-54)75(80,81)82;;;/h5,7-8,10-13,16-21,23-28,44-45,47-48,60,66,83H,6,9,14-15,22,29-43,46,49-51H2,1-4H3,(H,84,95);3*1H/t66-,73-;;;/m0.../s1.

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

[1-[2-[6-[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]propyl-methylcarbamoyl]-3-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride has a molecular weight of 1486.94 g/mol, XLogP of 14.26, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[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]propyl-methylcarbamoyl]-3-methoxyanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride is sourced from PubChem (CID 140610976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).