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-N-(3-hydroxypropyl)-N-methylacetamide

C40H43Cl2F6N3O5 — CID 87780877

IUPAC2-[(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-N-(3-hydroxypropyl)-N-methylacetamide
SMILESCN(CCCO)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/C40H43Cl2F6N3O5/c1-49(12-4-17-52)35(53)24-55-34-21-26-5-2-3-6-31(26)37(34)9-13-50(14-10-37)15-11-38(28-7-8-32(41)33(42)23-28)25-51(16-18-56-38)36(54)27-19-29(39(43,44)45)22-30(20-27)40(46,47)48/h2-3,5-8,19-20,22-23,34,52H,4,9-18,21,24-25H2,1H3/t34-,38+/m0/s1
InChIKeyWJWSKWXTJVXMBJ-HCJVMEMPSA-N
MW830.69 g/mol
LogP7.60
Rot. Bonds11

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-N-(3-hydroxypropyl)-N-methylacetamide

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-N-(3-hydroxypropyl)-N-methylacetamide (PubChem CID 87780877) has the molecular formula C40H43Cl2F6N3O5 and a molecular weight of 830.69 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-N-(3-hydroxypropyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(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-N-(3-hydroxypropyl)-N-methylacetamide
PubChem CID87780877
Molecular FormulaC40H43Cl2F6N3O5
Molecular Weight830.69 g/mol
Exact Mass829.25
IUPAC Name2-[(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-N-(3-hydroxypropyl)-N-methylacetamide
SMILESCN(CCCO)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/C40H43Cl2F6N3O5/c1-49(12-4-17-52)35(53)24-55-34-21-26-5-2-3-6-31(26)37(34)9-13-50(14-10-37)15-11-38(28-7-8-32(41)33(42)23-28)25-51(16-18-56-38)36(54)27-19-29(39(43,44)45)22-30(20-27)40(46,47)48/h2-3,5-8,19-20,22-23,34,52H,4,9-18,21,24-25H2,1H3/t34-,38+/m0/s1
InChIKeyWJWSKWXTJVXMBJ-HCJVMEMPSA-N
XLogP7.60
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.69
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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-N-(3-hydroxypropyl)-N-methylacetamide with MolForge

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Related Compounds

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
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
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-N-[4-(methanesulfonamido)butyl]-N-methylacetamide
CID 87781136
2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(4-hydroxybutyl)-N-methylacetamide
CID 69315635
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
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
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
2-[(2S)-1'-[2-[(2S)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-[2-(2-hydroxyethoxy)ethyl]-N-methylacetamide;hydrochloride
CID 69318236
N-(2-aminoethyl)-2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-methylacetamide
CID 87099436
2-[(2S)-1'-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-1-[4-(3-hydroxypropyl)piperidin-1-yl]ethanone;hydrochloride
CID 69314208
[1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
CID 173019060
[1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
CID 173019079

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-N-(3-hydroxypropyl)-N-methylacetamide?
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-N-(3-hydroxypropyl)-N-methylacetamide (CID 87780877) 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-N-(3-hydroxypropyl)-N-methylacetamide.
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-N-(3-hydroxypropyl)-N-methylacetamide?
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-N-(3-hydroxypropyl)-N-methylacetamide is CN(CCCO)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-[(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-N-(3-hydroxypropyl)-N-methylacetamide?
The InChIKey is WJWSKWXTJVXMBJ-HCJVMEMPSA-N. The full InChI is InChI=1S/C40H43Cl2F6N3O5/c1-49(12-4-17-52)35(53)24-55-34-21-26-5-2-3-6-31(26)37(34)9-13-50(14-10-37)15-11-38(28-7-8-32(41)33(42)23-28)25-51(16-18-56-38)36(54)27-19-29(39(43,44)45)22-30(20-27)40(46,47)48/h2-3,5-8,19-20,22-23,34,52H,4,9-18,21,24-25H2,1H3/t34-,38+/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-N-(3-hydroxypropyl)-N-methylacetamide?
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-N-(3-hydroxypropyl)-N-methylacetamide has a molecular weight of 830.69 g/mol, XLogP of 7.60, 11 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-N-(3-hydroxypropyl)-N-methylacetamide is sourced from PubChem (CID 87780877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).