2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide

C42H47Cl2F6N3O5 — CID 87780991

About 2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide

2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide (PubChem CID 87780991) has the molecular formula C42H47Cl2F6N3O5 and a molecular weight of 858.75 g/mol. Its IUPAC name is 2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide
• PubChem CID: 87780991
• Molecular Formula: C42H47Cl2F6N3O5
• Molecular Weight: 858.75 g/mol
• Exact Mass: 857.28
• IUPAC Name: 2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide
• SMILES: CN(CCCCCO)C(=O)CO[C@H]1Cc2ccccc2C12CCN(CC[C@@]1(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO1)CC2
• InChI: InChI=1S/C42H47Cl2F6N3O5/c1-51(14-5-2-6-19-54)37(55)26-57-36-23-28-7-3-4-8-33(28)39(36)11-15-52(16-12-39)17-13-40(30-9-10-34(43)35(44)25-30)27-53(18-20-58-40)38(56)29-21-31(41(45,46)47)24-32(22-29)42(48,49)50/h3-4,7-10,21-22,24-25,36,54H,2,5-6,11-20,23,26-27H2,1H3/t36-,40-/m0/s1
• InChIKey: WDOIRLFFIZFYOE-PUAPYOPTSA-N
• XLogP: 8.39
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.75
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide?

The IUPAC name of 2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide (CID 87780991) is 2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide.

What is the SMILES notation for 2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide?

The canonical SMILES for 2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide is CN(CCCCCO)C(=O)CO[C@H]1Cc2ccccc2C12CCN(CC[C@@]1(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO1)CC2.

What is the InChIKey of 2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide?

The InChIKey is WDOIRLFFIZFYOE-PUAPYOPTSA-N. The full InChI is InChI=1S/C42H47Cl2F6N3O5/c1-51(14-5-2-6-19-54)37(55)26-57-36-23-28-7-3-4-8-33(28)39(36)11-15-52(16-12-39)17-13-40(30-9-10-34(43)35(44)25-30)27-53(18-20-58-40)38(56)29-21-31(41(45,46)47)24-32(22-29)42(48,49)50/h3-4,7-10,21-22,24-25,36,54H,2,5-6,11-20,23,26-27H2,1H3/t36-,40-/m0/s1.

What are the key properties of 2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide?

2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide has a molecular weight of 858.75 g/mol, XLogP of 8.39, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(5-hydroxypentyl)-N-methylacetamide is sourced from PubChem (CID 87780991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).