[1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide

C85H100F7N7O8 — CID 159940234

About [1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide

[1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide (PubChem CID 159940234) has the molecular formula C85H100F7N7O8 and a molecular weight of 1480.76 g/mol. Its IUPAC name is [1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide.

Molecular Properties

• Compound Name: [1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide
• PubChem CID: 159940234
• Molecular Formula: C85H100F7N7O8
• Molecular Weight: 1480.76 g/mol
• Exact Mass: 1479.75
• IUPAC Name: [1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide
• SMILES: CCCN(C)C(=O)c1ccc(CN(CCCCCC(=O)N(C)CCN2CCC(OC(=O)Cc3ccccc3-c3ccccc3)CC2)Cc2ccccc2)cc1.CCN(C)C(=O)CO[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/C47H60N4O4.C38H40F7N3O4/c1-4-29-49(3)47(54)41-25-23-39(24-26-41)37-51(36-38-16-8-5-9-17-38)30-15-7-12-22-45(52)48(2)33-34-50-31-27-43(28-32-50)55-46(53)35-42-20-13-14-21-44(42)40-18-10-6-11-19-40;1-3-46(2)33(49)22-51-32-20-25-6-4-5-7-31(25)35(32)12-15-47(16-13-35)17-14-36(27-8-10-30(39)11-9-27)23-48(24-52-36)34(50)26-18-28(37(40,41)42)21-29(19-26)38(43,44)45/h5-6,8-11,13-14,16-21,23-26,43H,4,7,12,15,22,27-37H2,1-3H3;4-11,18-19,21,32H,3,12-17,20,22-24H2,1-2H3/t;32-,36-/m.0/s1
• InChIKey: OATYHNXOGDQUOO-ISNKKNCSSA-N
• XLogP: 15.14
• TPSA: 135.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.76
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	0
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 [1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide?

The IUPAC name of [1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide (CID 159940234) is [1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide.

What is the SMILES notation for [1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide?

The canonical SMILES for [1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide is CCCN(C)C(=O)c1ccc(CN(CCCCCC(=O)N(C)CCN2CCC(OC(=O)Cc3ccccc3-c3ccccc3)CC2)Cc2ccccc2)cc1.CCN(C)C(=O)CO[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 [1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide?

The InChIKey is OATYHNXOGDQUOO-ISNKKNCSSA-N. The full InChI is InChI=1S/C47H60N4O4.C38H40F7N3O4/c1-4-29-49(3)47(54)41-25-23-39(24-26-41)37-51(36-38-16-8-5-9-17-38)30-15-7-12-22-45(52)48(2)33-34-50-31-27-43(28-32-50)55-46(53)35-42-20-13-14-21-44(42)40-18-10-6-11-19-40;1-3-46(2)33(49)22-51-32-20-25-6-4-5-7-31(25)35(32)12-15-47(16-13-35)17-14-36(27-8-10-30(39)11-9-27)23-48(24-52-36)34(50)26-18-28(37(40,41)42)21-29(19-26)38(43,44)45/h5-6,8-11,13-14,16-21,23-26,43H,4,7,12,15,22,27-37H2,1-3H3;4-11,18-19,21,32H,3,12-17,20,22-24H2,1-2H3/t;32-,36-/m.0/s1.

What are the key properties of [1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide?

[1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide has a molecular weight of 1480.76 g/mol, XLogP of 15.14, 29 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;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-N-ethyl-N-methylacetamide is sourced from PubChem (CID 159940234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).