ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene

C29H39F3N2O6 — CID 163226757

IUPACethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene
SMILESCC.CCOC(=O)C1C[C@]2(C)CC2N1C(=O)CNC=O.CO.Cc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3O.C12H18N2O4.C2H6.CH4O/c1-10-2-6-12(7-3-10)18-13-8-4-11(5-9-13)14(15,16)17;1-3-18-11(17)8-4-12(2)5-9(12)14(8)10(16)6-13-7-15;2*1-2/h2-9H,1H3;7-9H,3-6H2,1-2H3,(H,13,15);1-2H3;2H,1H3/t;8?,9?,12-;;/m.1../s1
InChIKeyMBDVPSSRYSEZHA-BQYCCRQSSA-N
MW568.63 g/mol
LogP5.12
Rot. Bonds7

About ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene

ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene (PubChem CID 163226757) has the molecular formula C29H39F3N2O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Nameethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene
PubChem CID163226757
Molecular FormulaC29H39F3N2O6
Molecular Weight568.63 g/mol
Exact Mass568.28
IUPAC Nameethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene
SMILESCC.CCOC(=O)C1C[C@]2(C)CC2N1C(=O)CNC=O.CO.Cc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3O.C12H18N2O4.C2H6.CH4O/c1-10-2-6-12(7-3-10)18-13-8-4-11(5-9-13)14(15,16)17;1-3-18-11(17)8-4-12(2)5-9(12)14(8)10(16)6-13-7-15;2*1-2/h2-9H,1H3;7-9H,3-6H2,1-2H3,(H,13,15);1-2H3;2H,1H3/t;8?,9?,12-;;/m.1../s1
InChIKeyMBDVPSSRYSEZHA-BQYCCRQSSA-N
XLogP5.12
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene with MolForge

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Related Compounds

N-[2-[(3S,5R)-3-formyl-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4-(4-methylphenoxy)benzamide
CID 169197709
ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169084988
methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 163226657
ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13477880
ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate
CID 172543076
ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 102603299
trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate
CID 135067376
ethyl 1-[N'-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155058
(1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 175926836
2-[4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 23353620
ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
ethyl 1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate
CID 4525369

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene (CID 163226757) is ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene is CC.CCOC(=O)C1C[C@]2(C)CC2N1C(=O)CNC=O.CO.Cc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene?
The InChIKey is MBDVPSSRYSEZHA-BQYCCRQSSA-N. The full InChI is InChI=1S/C14H11F3O.C12H18N2O4.C2H6.CH4O/c1-10-2-6-12(7-3-10)18-13-8-4-11(5-9-13)14(15,16)17;1-3-18-11(17)8-4-12(2)5-9(12)14(8)10(16)6-13-7-15;2*1-2/h2-9H,1H3;7-9H,3-6H2,1-2H3,(H,13,15);1-2H3;2H,1H3/t;8?,9?,12-;;/m.1../s1.
What are the key properties of ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene?
ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene has a molecular weight of 568.63 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (5S)-2-(2-formamidoacetyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;methanol;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 163226757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).