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-(3-hydroxypropyl)acetamide;hydrochloride

C39H42Cl3F6N3O5 — CID 87780337

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-(3-hydroxypropyl)acetamide;hydrochloride

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-(3-hydroxypropyl)acetamide;hydrochloride (PubChem CID 87780337) has the molecular formula C39H42Cl3F6N3O5 and a molecular weight of 853.13 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-(3-hydroxypropyl)acetamide;hydrochloride.

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-(3-hydroxypropyl)acetamide;hydrochloride
• PubChem CID: 87780337
• Molecular Formula: C39H42Cl3F6N3O5
• Molecular Weight: 853.13 g/mol
• Exact Mass: 851.21
• 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-(3-hydroxypropyl)acetamide;hydrochloride
• SMILES: Cl.O=C(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)NCCCO
• InChI: InChI=1S/C39H41Cl2F6N3O5.ClH/c40-31-7-6-27(22-32(31)41)37(24-50(15-17-55-37)35(53)26-18-28(38(42,43)44)21-29(19-26)39(45,46)47)10-14-49-12-8-36(9-13-49)30-5-2-1-4-25(30)20-33(36)54-23-34(52)48-11-3-16-51;/h1-2,4-7,18-19,21-22,33,51H,3,8-17,20,23-24H2,(H,48,52);1H/t33-,37-;/m0./s1
• InChIKey: ICAQTCMOIHSNQU-ALTWXBTOSA-N
• XLogP: 7.68
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.13
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
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-(3-hydroxypropyl)acetamide;hydrochloride?

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-(3-hydroxypropyl)acetamide;hydrochloride (CID 87780337) 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-(3-hydroxypropyl)acetamide;hydrochloride.

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-(3-hydroxypropyl)acetamide;hydrochloride?

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-(3-hydroxypropyl)acetamide;hydrochloride is Cl.O=C(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)NCCCO.

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-(3-hydroxypropyl)acetamide;hydrochloride?

The InChIKey is ICAQTCMOIHSNQU-ALTWXBTOSA-N. The full InChI is InChI=1S/C39H41Cl2F6N3O5.ClH/c40-31-7-6-27(22-32(31)41)37(24-50(15-17-55-37)35(53)26-18-28(38(42,43)44)21-29(19-26)39(45,46)47)10-14-49-12-8-36(9-13-49)30-5-2-1-4-25(30)20-33(36)54-23-34(52)48-11-3-16-51;/h1-2,4-7,18-19,21-22,33,51H,3,8-17,20,23-24H2,(H,48,52);1H/t33-,37-;/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-(3-hydroxypropyl)acetamide;hydrochloride?

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-(3-hydroxypropyl)acetamide;hydrochloride has a molecular weight of 853.13 g/mol, XLogP of 7.68, 11 rotatable bonds, 2 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-(3-hydroxypropyl)acetamide;hydrochloride is sourced from PubChem (CID 87780337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).