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

C42H48Cl2F6N4O6S — CID 87781136

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-[4-(methanesulfonamido)butyl]-N-methylacetamide
SMILESCN(CCCCNS(C)(=O)=O)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/C42H48Cl2F6N4O6S/c1-52(15-6-5-14-51-61(2,57)58)37(55)26-59-36-23-28-7-3-4-8-33(28)39(36)11-16-53(17-12-39)18-13-40(30-9-10-34(43)35(44)25-30)27-54(19-20-60-40)38(56)29-21-31(41(45,46)47)24-32(22-29)42(48,49)50/h3-4,7-10,21-22,24-25,36,51H,5-6,11-20,23,26-27H2,1-2H3/t36-,40+/m0/s1
InChIKeyFYNVKCYZUSUYQH-LOGWAFOFSA-N
MW921.83 g/mol
LogP7.55
Rot. Bonds14

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-[4-(methanesulfonamido)butyl]-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-[4-(methanesulfonamido)butyl]-N-methylacetamide (PubChem CID 87781136) has the molecular formula C42H48Cl2F6N4O6S and a molecular weight of 921.83 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-[4-(methanesulfonamido)butyl]-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-[4-(methanesulfonamido)butyl]-N-methylacetamide
PubChem CID87781136
Molecular FormulaC42H48Cl2F6N4O6S
Molecular Weight921.83 g/mol
Exact Mass920.26
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-[4-(methanesulfonamido)butyl]-N-methylacetamide
SMILESCN(CCCCNS(C)(=O)=O)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/C42H48Cl2F6N4O6S/c1-52(15-6-5-14-51-61(2,57)58)37(55)26-59-36-23-28-7-3-4-8-33(28)39(36)11-16-53(17-12-39)18-13-40(30-9-10-34(43)35(44)25-30)27-54(19-20-60-40)38(56)29-21-31(41(45,46)47)24-32(22-29)42(48,49)50/h3-4,7-10,21-22,24-25,36,51H,5-6,11-20,23,26-27H2,1-2H3/t36-,40+/m0/s1
InChIKeyFYNVKCYZUSUYQH-LOGWAFOFSA-N
XLogP7.55
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.83
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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-[4-(methanesulfonamido)butyl]-N-methylacetamide with MolForge

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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-[4-(methanesulfonamido)butyl]-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-[4-(methanesulfonamido)butyl]-N-methylacetamide (CID 87781136) 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-[4-(methanesulfonamido)butyl]-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-[4-(methanesulfonamido)butyl]-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-[4-(methanesulfonamido)butyl]-N-methylacetamide is CN(CCCCNS(C)(=O)=O)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-[4-(methanesulfonamido)butyl]-N-methylacetamide?
The InChIKey is FYNVKCYZUSUYQH-LOGWAFOFSA-N. The full InChI is InChI=1S/C42H48Cl2F6N4O6S/c1-52(15-6-5-14-51-61(2,57)58)37(55)26-59-36-23-28-7-3-4-8-33(28)39(36)11-16-53(17-12-39)18-13-40(30-9-10-34(43)35(44)25-30)27-54(19-20-60-40)38(56)29-21-31(41(45,46)47)24-32(22-29)42(48,49)50/h3-4,7-10,21-22,24-25,36,51H,5-6,11-20,23,26-27H2,1-2H3/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-N-[4-(methanesulfonamido)butyl]-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-[4-(methanesulfonamido)butyl]-N-methylacetamide has a molecular weight of 921.83 g/mol, XLogP of 7.55, 14 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-(methanesulfonamido)butyl]-N-methylacetamide is sourced from PubChem (CID 87781136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).