[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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C76H90ClF7N8O8 — CID 159925189

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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 159925189) has the molecular formula C76H90ClF7N8O8 and a molecular weight of 1412.04 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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 159925189
• Molecular Formula: C76H90ClF7N8O8
• Molecular Weight: 1412.04 g/mol
• Exact Mass: 1410.65
• 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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: COCC(=O)N(C)CCCN(C)C(=O)c1ccc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1Cl.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/C42H57ClN6O6.C34H33F7N2O2/c1-46(40(51)31-54-4)24-13-25-48(3)41(52)36-20-19-33(30-37(36)43)44-23-12-6-9-18-39(50)47(2)28-29-49-26-21-34(22-27-49)55-42(53)45-38-17-11-10-16-35(38)32-14-7-5-8-15-32;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/h5,7-8,10-11,14-17,19-20,30,34,44H,6,9,12-13,18,21-29,31H2,1-4H3,(H,45,53);2-9,17-19,22H,10-16,20-21H2,1H3/t;22-,32-/m.0/s1
• InChIKey: NYXQKNCRFBRUNS-QQVLBMSYSA-N
• XLogP: 14.52
• TPSA: 156.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.04
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	2
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 [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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 159925189) 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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is COCC(=O)N(C)CCCN(C)C(=O)c1ccc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1Cl.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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is NYXQKNCRFBRUNS-QQVLBMSYSA-N. The full InChI is InChI=1S/C42H57ClN6O6.C34H33F7N2O2/c1-46(40(51)31-54-4)24-13-25-48(3)41(52)36-20-19-33(30-37(36)43)44-23-12-6-9-18-39(50)47(2)28-29-49-26-21-34(22-27-49)55-42(53)45-38-17-11-10-16-35(38)32-14-7-5-8-15-32;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/h5,7-8,10-11,14-17,19-20,30,34,44H,6,9,12-13,18,21-29,31H2,1-4H3,(H,45,53);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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 1412.04 g/mol, XLogP of 14.52, 25 rotatable bonds, 2 hydrogen bond donors, and 11 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-[3-chloro-4-[3-[(2-methoxyacetyl)-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 159925189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).