2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride

C41H44Cl3F6N3O5 — CID 87781047

About 2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride

2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride (PubChem CID 87781047) has the molecular formula C41H44Cl3F6N3O5 and a molecular weight of 879.17 g/mol. Its IUPAC name is 2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride
• PubChem CID: 87781047
• Molecular Formula: C41H44Cl3F6N3O5
• Molecular Weight: 879.17 g/mol
• Exact Mass: 877.23
• IUPAC Name: 2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;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)N1CCC(O)CC1
• InChI: InChI=1S/C41H43Cl2F6N3O5.ClH/c42-33-6-5-28(23-34(33)43)39(25-52(17-18-57-39)37(55)27-19-29(40(44,45)46)22-30(20-27)41(47,48)49)11-16-50-14-9-38(10-15-50)32-4-2-1-3-26(32)21-35(38)56-24-36(54)51-12-7-31(53)8-13-51;/h1-6,19-20,22-23,31,35,53H,7-18,21,24-25H2;1H/t35-,39+;/m0./s1
• InChIKey: PVHCKHHRMYYOBF-TUYRIBTISA-N
• XLogP: 8.17
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.17
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride?

The IUPAC name of 2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride (CID 87781047) is 2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride.

What is the SMILES notation for 2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride?

The canonical SMILES for 2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;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)N1CCC(O)CC1.

What is the InChIKey of 2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride?

The InChIKey is PVHCKHHRMYYOBF-TUYRIBTISA-N. The full InChI is InChI=1S/C41H43Cl2F6N3O5.ClH/c42-33-6-5-28(23-34(33)43)39(25-52(17-18-57-39)37(55)27-19-29(40(44,45)46)22-30(20-27)41(47,48)49)11-16-50-14-9-38(10-15-50)32-4-2-1-3-26(32)21-35(38)56-24-36(54)51-12-7-31(53)8-13-51;/h1-6,19-20,22-23,31,35,53H,7-18,21,24-25H2;1H/t35-,39+;/m0./s1.

What are the key properties of 2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride?

2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride has a molecular weight of 879.17 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-(4-hydroxypiperidin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 87781047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).