[1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride

C72H86Cl3F7N10O8 — CID 140611003

About [1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride

[1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride (PubChem CID 140611003) has the molecular formula C72H86Cl3F7N10O8 and a molecular weight of 1458.89 g/mol. Its IUPAC name is [1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride.

Molecular Properties

• Compound Name: [1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride
• PubChem CID: 140611003
• Molecular Formula: C72H86Cl3F7N10O8
• Molecular Weight: 1458.89 g/mol
• Exact Mass: 1456.56
• IUPAC Name: [1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ncc(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)cn1.Cl.Cl.Cl
• InChI: InChI=1S/C72H83F7N10O8.3ClH/c1-84(32-14-33-86(3)65(92)53-45-81-67(82-46-53)80-31-13-5-8-21-63(90)85(2)39-40-87-34-26-58(27-35-87)97-68(94)83-61-20-12-10-18-59(61)50-15-6-4-7-16-50)64(91)47-95-62-43-51-17-9-11-19-60(51)69(62)28-36-88(37-29-69)38-30-70(54-22-24-57(73)25-23-54)48-89(49-96-70)66(93)52-41-55(71(74,75)76)44-56(42-52)72(77,78)79;;;/h4,6-7,9-12,15-20,22-25,41-42,44-46,58,62H,5,8,13-14,21,26-40,43,47-49H2,1-3H3,(H,83,94)(H,80,81,82);3*1H/t62-,70-;;;/m0.../s1
• InChIKey: QJIUTXVTHNDAMV-LLKQXFKWSA-N
• XLogP: 13.04
• TPSA: 182.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.89
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

The IUPAC name of [1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride (CID 140611003) is [1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride.

What is the SMILES notation for [1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

The canonical SMILES for [1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ncc(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)cn1.Cl.Cl.Cl.

What is the InChIKey of [1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

The InChIKey is QJIUTXVTHNDAMV-LLKQXFKWSA-N. The full InChI is InChI=1S/C72H83F7N10O8.3ClH/c1-84(32-14-33-86(3)65(92)53-45-81-67(82-46-53)80-31-13-5-8-21-63(90)85(2)39-40-87-34-26-58(27-35-87)97-68(94)83-61-20-12-10-18-59(61)50-15-6-4-7-16-50)64(91)47-95-62-43-51-17-9-11-19-60(51)69(62)28-36-88(37-29-69)38-30-70(54-22-24-57(73)25-23-54)48-89(49-96-70)66(93)52-41-55(71(74,75)76)44-56(42-52)72(77,78)79;;;/h4,6-7,9-12,15-20,22-25,41-42,44-46,58,62H,5,8,13-14,21,26-40,43,47-49H2,1-3H3,(H,83,94)(H,80,81,82);3*1H/t62-,70-;;;/m0.../s1.

What are the key properties of [1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride?

[1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride has a molecular weight of 1458.89 g/mol, XLogP of 13.04, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[[5-[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]pyrimidin-2-yl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trihydrochloride is sourced from PubChem (CID 140611003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).