[3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C78H94ClF7N8O9 — CID 161466386

About [3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 161466386) has the molecular formula C78H94ClF7N8O9 and a molecular weight of 1456.10 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 161466386
• Molecular Formula: C78H94ClF7N8O9
• Molecular Weight: 1456.10 g/mol
• Exact Mass: 1454.67
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: COCC(=O)N(C)CCCN(C)C(=O)c1cc(Cl)c(N(C)CCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1OC.C[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
• InChI: InChI=1S/C44H61ClN6O7.C34H33F7N2O2/c1-47(39-31-40(57-6)36(30-37(39)45)43(54)50(4)25-15-24-48(2)42(53)32-56-5)23-14-8-11-20-41(52)49(3)28-29-51-26-21-34(22-27-51)58-44(55)46-38-19-13-12-18-35(38)33-16-9-7-10-17-33;1-22-16-23-4-2-3-5-29(23)31(22)10-13-42(14-11-31)15-12-32(25-6-8-28(35)9-7-25)20-43(21-45-32)30(44)24-17-26(33(36,37)38)19-27(18-24)34(39,40)41/h7,9-10,12-13,16-19,30-31,34H,8,11,14-15,20-29,32H2,1-6H3,(H,46,55);2-9,17-19,22H,10-16,20-21H2,1H3/t;22-,32-/m.0/s1
• InChIKey: WCMMTAALOSXYLQ-QQVLBMSYSA-N
• XLogP: 14.56
• TPSA: 156.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.10
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	1
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 [3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 161466386) is [3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is COCC(=O)N(C)CCCN(C)C(=O)c1cc(Cl)c(N(C)CCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1OC.C[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.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is WCMMTAALOSXYLQ-QQVLBMSYSA-N. The full InChI is InChI=1S/C44H61ClN6O7.C34H33F7N2O2/c1-47(39-31-40(57-6)36(30-37(39)45)43(54)50(4)25-15-24-48(2)42(53)32-56-5)23-14-8-11-20-41(52)49(3)28-29-51-26-21-34(22-27-51)58-44(55)46-38-19-13-12-18-35(38)33-16-9-7-10-17-33;1-22-16-23-4-2-3-5-29(23)31(22)10-13-42(14-11-31)15-12-32(25-6-8-28(35)9-7-25)20-43(21-45-32)30(44)24-17-26(33(36,37)38)19-27(18-24)34(39,40)41/h7,9-10,12-13,16-19,30-31,34H,8,11,14-15,20-29,32H2,1-6H3,(H,46,55);2-9,17-19,22H,10-16,20-21H2,1H3/t;22-,32-/m.0/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 1456.10 g/mol, XLogP of 14.56, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[(5R)-5-(4-fluorophenyl)-5-[2-[(2S)-2-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]-1,3-oxazolidin-3-yl]methanone;[1-[2-[6-[2-chloro-5-methoxy-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]-N-methylanilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 161466386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).