[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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C78H95F7N8O8 — CID 162561590

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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 162561590) has the molecular formula C78H95F7N8O8 and a molecular weight of 1405.65 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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 162561590
• Molecular Formula: C78H95F7N8O8
• Molecular Weight: 1405.65 g/mol
• Exact Mass: 1404.72
• 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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: Cc1cc(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)cc(C)c1CN(C)CCCCCC(=O)N(C)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
• InChI: InChI=1S/C78H95F7N8O8/c1-54-44-58(45-55(2)66(54)50-87(3)34-16-8-11-24-70(94)89(5)42-43-91-37-29-64(30-38-91)101-74(98)86-68-23-15-13-21-65(68)56-18-9-7-10-19-56)72(96)90(6)36-17-35-88(4)71(95)51-99-69-48-57-20-12-14-22-67(57)75(69)31-39-92(40-32-75)41-33-76(60-25-27-63(79)28-26-60)52-93(53-100-76)73(97)59-46-61(77(80,81)82)49-62(47-59)78(83,84)85/h7,9-10,12-15,18-23,25-28,44-47,49,64,69,71,95H,8,11,16-17,24,29-43,48,50-53H2,1-6H3,(H,86,98)/t69-,71?,76-/m0/s1
• InChIKey: IJLAHCDDPPXXSI-ASVRCSIGSA-N
• XLogP: 13.41
• TPSA: 150.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.65
LogP ≤ 5	13.41
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': 'het-C-het_not_in_ring', '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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 162561590) 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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is Cc1cc(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)cc(C)c1CN(C)CCCCCC(=O)N(C)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.

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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is IJLAHCDDPPXXSI-ASVRCSIGSA-N. The full InChI is InChI=1S/C78H95F7N8O8/c1-54-44-58(45-55(2)66(54)50-87(3)34-16-8-11-24-70(94)89(5)42-43-91-37-29-64(30-38-91)101-74(98)86-68-23-15-13-21-65(68)56-18-9-7-10-19-56)72(96)90(6)36-17-35-88(4)71(95)51-99-69-48-57-20-12-14-22-67(57)75(69)31-39-92(40-32-75)41-33-76(60-25-27-63(79)28-26-60)52-93(53-100-76)73(97)59-46-61(77(80,81)82)49-62(47-59)78(83,84)85/h7,9-10,12-15,18-23,25-28,44-47,49,64,69,71,95H,8,11,16-17,24,29-43,48,50-53H2,1-6H3,(H,86,98)/t69-,71?,76-/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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 1405.65 g/mol, XLogP of 13.41, 28 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]oxy-1-hydroxyethyl]-methylamino]propyl-methylcarbamoyl]-2,6-dimethylphenyl]methyl-methylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 162561590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).