ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate

C37H32ClF9N2O5 — CID 58920061

IUPACethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C37H32ClF9N2O5/c1-2-52-32(50)6-4-3-5-15-53-27-11-7-22(8-12-27)20-35(31-14-10-25(38)21-48-31,24-17-26(39)19-28(18-24)54-37(46,47)34(41)42)49-33(51)23-9-13-30(40)29(16-23)36(43,44)45/h7-14,16-19,21,34H,2-6,15,20H2,1H3,(H,49,51)/t35-/m0/s1
InChIKeyVMYLQMMAYIDELJ-DHUJRADRSA-N
MW791.11 g/mol
LogP9.69
Rot. Bonds17

About ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate

ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate (PubChem CID 58920061) has the molecular formula C37H32ClF9N2O5 and a molecular weight of 791.11 g/mol. Its IUPAC name is ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate
PubChem CID58920061
Molecular FormulaC37H32ClF9N2O5
Molecular Weight791.11 g/mol
Exact Mass790.19
IUPAC Nameethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C37H32ClF9N2O5/c1-2-52-32(50)6-4-3-5-15-53-27-11-7-22(8-12-27)20-35(31-14-10-25(38)21-48-31,24-17-26(39)19-28(18-24)54-37(46,47)34(41)42)49-33(51)23-9-13-30(40)29(16-23)36(43,44)45/h7-14,16-19,21,34H,2-6,15,20H2,1H3,(H,49,51)/t35-/m0/s1
InChIKeyVMYLQMMAYIDELJ-DHUJRADRSA-N
XLogP9.69
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.11
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate (CID 58920061) is ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate?
The InChIKey is VMYLQMMAYIDELJ-DHUJRADRSA-N. The full InChI is InChI=1S/C37H32ClF9N2O5/c1-2-52-32(50)6-4-3-5-15-53-27-11-7-22(8-12-27)20-35(31-14-10-25(38)21-48-31,24-17-26(39)19-28(18-24)54-37(46,47)34(41)42)49-33(51)23-9-13-30(40)29(16-23)36(43,44)45/h7-14,16-19,21,34H,2-6,15,20H2,1H3,(H,49,51)/t35-/m0/s1.
What are the key properties of ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate?
ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate has a molecular weight of 791.11 g/mol, XLogP of 9.69, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]hexanoate is sourced from PubChem (CID 58920061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).