[1-[2-[6-[4-[2-[[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]ethylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride

C72H84Cl3F7N8O8 — CID 140610994

About [1-[2-[6-[4-[2-[[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]ethylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride

[1-[2-[6-[4-[2-[[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]ethylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride (PubChem CID 140610994) has the molecular formula C72H84Cl3F7N8O8 and a molecular weight of 1428.86 g/mol. Its IUPAC name is [1-[2-[6-[4-[2-[[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]ethylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride.

Molecular Properties

• Compound Name: [1-[2-[6-[4-[2-[[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]ethylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride
• PubChem CID: 140610994
• Molecular Formula: C72H84Cl3F7N8O8
• Molecular Weight: 1428.86 g/mol
• Exact Mass: 1426.54
• IUPAC Name: [1-[2-[6-[4-[2-[[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]ethylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(C(=O)NCCN(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)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C72H81F7N8O8.3ClH/c1-83(40-34-81-66(90)51-20-26-58(27-21-51)80-33-12-4-7-19-64(88)84(2)41-42-85-35-28-59(29-36-85)95-68(92)82-62-18-11-9-16-60(62)50-13-5-3-6-14-50)65(89)47-93-63-45-52-15-8-10-17-61(52)69(63)30-37-86(38-31-69)39-32-70(54-22-24-57(73)25-23-54)48-87(49-94-70)67(91)53-43-55(71(74,75)76)46-56(44-53)72(77,78)79;;;/h3,5-6,8-11,13-18,20-27,43-44,46,59,63,80H,4,7,12,19,28-42,45,47-49H2,1-2H3,(H,81,90)(H,82,92);3*1H/t63-,70-;;;/m0.../s1
• InChIKey: XZKCVKQGJZIEFV-QPGYQPTBSA-N
• XLogP: 13.52
• TPSA: 165.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1428.86
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	3
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-[4-[2-[[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]ethylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

The IUPAC name of [1-[2-[6-[4-[2-[[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]ethylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride (CID 140610994) is [1-[2-[6-[4-[2-[[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]ethylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride.

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

The canonical SMILES for [1-[2-[6-[4-[2-[[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]ethylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(C(=O)NCCN(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)cc1.Cl.Cl.Cl.

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

The InChIKey is XZKCVKQGJZIEFV-QPGYQPTBSA-N. The full InChI is InChI=1S/C72H81F7N8O8.3ClH/c1-83(40-34-81-66(90)51-20-26-58(27-21-51)80-33-12-4-7-19-64(88)84(2)41-42-85-35-28-59(29-36-85)95-68(92)82-62-18-11-9-16-60(62)50-13-5-3-6-14-50)65(89)47-93-63-45-52-15-8-10-17-61(52)69(63)30-37-86(38-31-69)39-32-70(54-22-24-57(73)25-23-54)48-87(49-94-70)67(91)53-43-55(71(74,75)76)46-56(44-53)72(77,78)79;;;/h3,5-6,8-11,13-18,20-27,43-44,46,59,63,80H,4,7,12,19,28-42,45,47-49H2,1-2H3,(H,81,90)(H,82,92);3*1H/t63-,70-;;;/m0.../s1.

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

[1-[2-[6-[4-[2-[[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]ethylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride has a molecular weight of 1428.86 g/mol, XLogP of 13.52, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[4-[2-[[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]ethylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride is sourced from PubChem (CID 140610994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).