[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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride

C78H96Cl3F7N8O8 — CID 140578302

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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride (PubChem CID 140578302) has the molecular formula C78H96Cl3F7N8O8 and a molecular weight of 1513.02 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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
• PubChem CID: 140578302
• Molecular Formula: C78H96Cl3F7N8O8
• Molecular Weight: 1513.02 g/mol
• Exact Mass: 1510.63
• 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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
• SMILES: CC(C)N(CCCCCC(=O)N(C)CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)Cc1ccc(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)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C78H93F7N8O8.3ClH/c1-55(2)91(39-15-7-10-23-70(94)87(4)45-46-89-40-32-65(33-41-89)93(74(98)99)68-22-14-12-20-66(68)57-17-8-6-9-18-57)51-56-24-26-58(27-25-56)72(96)88(5)38-16-37-86(3)71(95)52-100-69-49-59-19-11-13-21-67(59)75(69)34-42-90(43-35-75)44-36-76(61-28-30-64(79)31-29-61)53-92(54-101-76)73(97)60-47-62(77(80,81)82)50-63(48-60)78(83,84)85;;;/h6,8-9,11-14,17-22,24-31,47-48,50,55,65,69H,7,10,15-16,23,32-46,49,51-54H2,1-5H3,(H,98,99);3*1H/t69-,76-;;;/m0.../s1
• InChIKey: NFNLUMVETQRURT-FZZRZDQWSA-N
• XLogP: 14.99
• TPSA: 149.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1513.02
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride (CID 140578302) 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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride is CC(C)N(CCCCCC(=O)N(C)CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)Cc1ccc(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)cc1.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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?

The InChIKey is NFNLUMVETQRURT-FZZRZDQWSA-N. The full InChI is InChI=1S/C78H93F7N8O8.3ClH/c1-55(2)91(39-15-7-10-23-70(94)87(4)45-46-89-40-32-65(33-41-89)93(74(98)99)68-22-14-12-20-66(68)57-17-8-6-9-18-57)51-56-24-26-58(27-25-56)72(96)88(5)38-16-37-86(3)71(95)52-100-69-49-59-19-11-13-21-67(59)75(69)34-42-90(43-35-75)44-36-76(61-28-30-64(79)31-29-61)53-92(54-101-76)73(97)60-47-62(77(80,81)82)50-63(48-60)78(83,84)85;;;/h6,8-9,11-14,17-22,24-31,47-48,50,55,65,69H,7,10,15-16,23,32-46,49,51-54H2,1-5H3,(H,98,99);3*1H/t69-,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]oxyacetyl]-methylamino]propyl-methylcarbamoyl]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride has a molecular weight of 1513.02 g/mol, XLogP of 14.99, 28 rotatable bonds, 1 hydrogen bond donors, and 10 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]phenyl]methyl-propan-2-ylamino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride is sourced from PubChem (CID 140578302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).