ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate

C34H39F3N2O4 — CID 24820993

IUPACethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCNC2[C@H]3CN(Cc4c(F)cc(F)cc4F)C[C@@H]23)cc1)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C34H39F3N2O4/c1-4-41-34(40)32(43-26-11-7-23(8-12-26)21(2)3)15-22-5-9-25(10-6-22)42-14-13-38-33-27-18-39(19-28(27)33)20-29-30(36)16-24(35)17-31(29)37/h5-12,16-17,21,27-28,32-33,38H,4,13-15,18-20H2,1-3H3/t27-,28+,32-,33?/m0/s1
InChIKeyYZLHYZWIZLMAFZ-OXXXVKPMSA-N
MW596.69 g/mol
LogP5.88
Rot. Bonds14

About ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate

ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (PubChem CID 24820993) has the molecular formula C34H39F3N2O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
PubChem CID24820993
Molecular FormulaC34H39F3N2O4
Molecular Weight596.69 g/mol
Exact Mass596.29
IUPAC Nameethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCNC2[C@H]3CN(Cc4c(F)cc(F)cc4F)C[C@@H]23)cc1)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C34H39F3N2O4/c1-4-41-34(40)32(43-26-11-7-23(8-12-26)21(2)3)15-22-5-9-25(10-6-22)42-14-13-38-33-27-18-39(19-28(27)33)20-29-30(36)16-24(35)17-31(29)37/h5-12,16-17,21,27-28,32-33,38H,4,13-15,18-20H2,1-3H3/t27-,28+,32-,33?/m0/s1
InChIKeyYZLHYZWIZLMAFZ-OXXXVKPMSA-N
XLogP5.88
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate (CID 24820993) is ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCCNC2[C@H]3CN(Cc4c(F)cc(F)cc4F)C[C@@H]23)cc1)Oc1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?
The InChIKey is YZLHYZWIZLMAFZ-OXXXVKPMSA-N. The full InChI is InChI=1S/C34H39F3N2O4/c1-4-41-34(40)32(43-26-11-7-23(8-12-26)21(2)3)15-22-5-9-25(10-6-22)42-14-13-38-33-27-18-39(19-28(27)33)20-29-30(36)16-24(35)17-31(29)37/h5-12,16-17,21,27-28,32-33,38H,4,13-15,18-20H2,1-3H3/t27-,28+,32-,33?/m0/s1.
What are the key properties of ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate?
ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate has a molecular weight of 596.69 g/mol, XLogP of 5.88, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 24820993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).