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-(hydroxymethyl)piperidin-1-yl]ethanone;hydrochloride

C42H46Cl3F6N3O5 — CID 87781512

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-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 87781512) has the molecular formula C42H46Cl3F6N3O5 and a molecular weight of 893.19 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-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]ethanone;hydrochloride
• PubChem CID: 87781512
• Molecular Formula: C42H46Cl3F6N3O5
• Molecular Weight: 893.19 g/mol
• Exact Mass: 891.24
• 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-(hydroxymethyl)piperidin-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(CO)CC1
• InChI: InChI=1S/C42H45Cl2F6N3O5.ClH/c43-34-6-5-30(23-35(34)44)40(26-53(17-18-58-40)38(56)29-19-31(41(45,46)47)22-32(20-29)42(48,49)50)11-16-51-14-9-39(10-15-51)33-4-2-1-3-28(33)21-36(39)57-25-37(55)52-12-7-27(24-54)8-13-52;/h1-6,19-20,22-23,27,36,54H,7-18,21,24-26H2;1H/t36-,40+;/m0./s1
• InChIKey: UWRSMPPAOWEIMZ-COZGYETLSA-N
• XLogP: 8.42
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.19
LogP ≤ 5	8.42
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-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]ethanone;hydrochloride (CID 87781512) 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-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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(CO)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-(hydroxymethyl)piperidin-1-yl]ethanone;hydrochloride?

The InChIKey is UWRSMPPAOWEIMZ-COZGYETLSA-N. The full InChI is InChI=1S/C42H45Cl2F6N3O5.ClH/c43-34-6-5-30(23-35(34)44)40(26-53(17-18-58-40)38(56)29-19-31(41(45,46)47)22-32(20-29)42(48,49)50)11-16-51-14-9-39(10-15-51)33-4-2-1-3-28(33)21-36(39)57-25-37(55)52-12-7-27(24-54)8-13-52;/h1-6,19-20,22-23,27,36,54H,7-18,21,24-26H2;1H/t36-,40+;/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-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 893.19 g/mol, XLogP of 8.42, 9 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-(hydroxymethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 87781512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).