tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate

C39H36F8N4O5 — CID 118030757

IUPACtert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILESCOc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C39H36F8N4O5/c1-20-11-22(34(52)56-36(3,4)5)7-8-27(20)24-14-29(33(54-6)48-16-24)28-9-10-31(50-18-37(40,41)19-50)49-30(28)17-51-21(2)32(55-35(51)53)23-12-25(38(42,43)44)15-26(13-23)39(45,46)47/h7-16,21,32H,17-19H2,1-6H3/t21-,32-/m0/s1
InChIKeyNJILRDHFDGPMLU-MNAQKMTRSA-N
MW792.72 g/mol
LogP9.66
Rot. Bonds8

About tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate

tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (PubChem CID 118030757) has the molecular formula C39H36F8N4O5 and a molecular weight of 792.72 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
PubChem CID118030757
Molecular FormulaC39H36F8N4O5
Molecular Weight792.72 g/mol
Exact Mass792.26
IUPAC Nametert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILESCOc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C39H36F8N4O5/c1-20-11-22(34(52)56-36(3,4)5)7-8-27(20)24-14-29(33(54-6)48-16-24)28-9-10-31(50-18-37(40,41)19-50)49-30(28)17-51-21(2)32(55-35(51)53)23-12-25(38(42,43)44)15-26(13-23)39(45,46)47/h7-16,21,32H,17-19H2,1-6H3/t21-,32-/m0/s1
InChIKeyNJILRDHFDGPMLU-MNAQKMTRSA-N
XLogP9.66
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.72
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
The IUPAC name of tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (CID 118030757) is tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
The canonical SMILES for tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is COc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
The InChIKey is NJILRDHFDGPMLU-MNAQKMTRSA-N. The full InChI is InChI=1S/C39H36F8N4O5/c1-20-11-22(34(52)56-36(3,4)5)7-8-27(20)24-14-29(33(54-6)48-16-24)28-9-10-31(50-18-37(40,41)19-50)49-30(28)17-51-21(2)32(55-35(51)53)23-12-25(38(42,43)44)15-26(13-23)39(45,46)47/h7-16,21,32H,17-19H2,1-6H3/t21-,32-/m0/s1.
What are the key properties of tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate has a molecular weight of 792.72 g/mol, XLogP of 9.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is sourced from PubChem (CID 118030757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).