tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate

C26H31ClF3NO6 — CID 135316045

IUPACtert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate
SMILESCOc1cn(C(C[C@H]2CCCCO2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C26H31ClF3NO6/c1-25(2,3)37-24(33)20(12-17-7-5-6-10-35-17)31-14-22(34-4)19(13-23(31)32)18-11-16(27)8-9-21(18)36-15-26(28,29)30/h8-9,11,13-14,17,20H,5-7,10,12,15H2,1-4H3/t17-,20?/m1/s1
InChIKeyTVBBIJMUERJNMF-DIAVIDTQSA-N
MW545.98 g/mol
LogP5.96
Rot. Bonds8

About tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate

tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate (PubChem CID 135316045) has the molecular formula C26H31ClF3NO6 and a molecular weight of 545.98 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate
PubChem CID135316045
Molecular FormulaC26H31ClF3NO6
Molecular Weight545.98 g/mol
Exact Mass545.18
IUPAC Nametert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate
SMILESCOc1cn(C(C[C@H]2CCCCO2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C26H31ClF3NO6/c1-25(2,3)37-24(33)20(12-17-7-5-6-10-35-17)31-14-22(34-4)19(13-23(31)32)18-11-16(27)8-9-21(18)36-15-26(28,29)30/h8-9,11,13-14,17,20H,5-7,10,12,15H2,1-4H3/t17-,20?/m1/s1
InChIKeyTVBBIJMUERJNMF-DIAVIDTQSA-N
XLogP5.96
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.98
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate?
The IUPAC name of tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate (CID 135316045) is tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate.
What is the SMILES notation for tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate?
The canonical SMILES for tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate is COc1cn(C(C[C@H]2CCCCO2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1OCC(F)(F)F.
What is the InChIKey of tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate?
The InChIKey is TVBBIJMUERJNMF-DIAVIDTQSA-N. The full InChI is InChI=1S/C26H31ClF3NO6/c1-25(2,3)37-24(33)20(12-17-7-5-6-10-35-17)31-14-22(34-4)19(13-23(31)32)18-11-16(27)8-9-21(18)36-15-26(28,29)30/h8-9,11,13-14,17,20H,5-7,10,12,15H2,1-4H3/t17-,20?/m1/s1.
What are the key properties of tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate?
tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate has a molecular weight of 545.98 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate is sourced from PubChem (CID 135316045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).