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-(6-hydroxyhexyl)-N-methylacetamide

C43H49Cl2F6N3O5 — CID 87781695

IUPAC2-[(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-(6-hydroxyhexyl)-N-methylacetamide
SMILESCN(CCCCCCO)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
InChIInChI=1S/C43H49Cl2F6N3O5/c1-52(15-6-2-3-7-20-55)38(56)27-58-37-24-29-8-4-5-9-34(29)40(37)12-16-53(17-13-40)18-14-41(31-10-11-35(44)36(45)26-31)28-54(19-21-59-41)39(57)30-22-32(42(46,47)48)25-33(23-30)43(49,50)51/h4-5,8-11,22-23,25-26,37,55H,2-3,6-7,12-21,24,27-28H2,1H3/t37-,41-/m0/s1
InChIKeyFHBOIXZROQIDSX-IOPIWRGFSA-N
MW872.77 g/mol
LogP8.78
Rot. Bonds14

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-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-N-methylacetamide (PubChem CID 87781695) has the molecular formula C43H49Cl2F6N3O5 and a molecular weight of 872.77 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-(6-hydroxyhexyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(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-(6-hydroxyhexyl)-N-methylacetamide
PubChem CID87781695
Molecular FormulaC43H49Cl2F6N3O5
Molecular Weight872.77 g/mol
Exact Mass871.30
IUPAC Name2-[(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-(6-hydroxyhexyl)-N-methylacetamide
SMILESCN(CCCCCCO)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
InChIInChI=1S/C43H49Cl2F6N3O5/c1-52(15-6-2-3-7-20-55)38(56)27-58-37-24-29-8-4-5-9-34(29)40(37)12-16-53(17-13-40)18-14-41(31-10-11-35(44)36(45)26-31)28-54(19-21-59-41)39(57)30-22-32(42(46,47)48)25-33(23-30)43(49,50)51/h4-5,8-11,22-23,25-26,37,55H,2-3,6-7,12-21,24,27-28H2,1H3/t37-,41-/m0/s1
InChIKeyFHBOIXZROQIDSX-IOPIWRGFSA-N
XLogP8.78
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.77
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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-(6-hydroxyhexyl)-N-methylacetamide with MolForge

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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-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-N-methylacetamide (CID 87781695) 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-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-N-methylacetamide is CN(CCCCCCO)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-(6-hydroxyhexyl)-N-methylacetamide?
The InChIKey is FHBOIXZROQIDSX-IOPIWRGFSA-N. The full InChI is InChI=1S/C43H49Cl2F6N3O5/c1-52(15-6-2-3-7-20-55)38(56)27-58-37-24-29-8-4-5-9-34(29)40(37)12-16-53(17-13-40)18-14-41(31-10-11-35(44)36(45)26-31)28-54(19-21-59-41)39(57)30-22-32(42(46,47)48)25-33(23-30)43(49,50)51/h4-5,8-11,22-23,25-26,37,55H,2-3,6-7,12-21,24,27-28H2,1H3/t37-,41-/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-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-N-methylacetamide has a molecular weight of 872.77 g/mol, XLogP of 8.78, 14 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-(6-hydroxyhexyl)-N-methylacetamide is sourced from PubChem (CID 87781695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).