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]-3,5-dimethylbenzoate

C40H38F8N4O5 — CID 118030752

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]-3,5-dimethylbenzoate
SMILESCOc1ncc(-c2c(C)cc(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/C40H38F8N4O5/c1-20-10-24(35(53)57-37(4,5)6)11-21(2)32(20)25-14-29(34(55-7)49-16-25)28-8-9-31(51-18-38(41,42)19-51)50-30(28)17-52-22(3)33(56-36(52)54)23-12-26(39(43,44)45)15-27(13-23)40(46,47)48/h8-16,22,33H,17-19H2,1-7H3/t22-,33-/m0/s1
InChIKeyAHXBWNPYGZETFZ-KATKFWMUSA-N
MW806.75 g/mol
LogP9.97
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]-3,5-dimethylbenzoate

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]-3,5-dimethylbenzoate (PubChem CID 118030752) has the molecular formula C40H38F8N4O5 and a molecular weight of 806.75 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]-3,5-dimethylbenzoate.

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]-3,5-dimethylbenzoate
PubChem CID118030752
Molecular FormulaC40H38F8N4O5
Molecular Weight806.75 g/mol
Exact Mass806.27
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]-3,5-dimethylbenzoate
SMILESCOc1ncc(-c2c(C)cc(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/C40H38F8N4O5/c1-20-10-24(35(53)57-37(4,5)6)11-21(2)32(20)25-14-29(34(55-7)49-16-25)28-8-9-31(51-18-38(41,42)19-51)50-30(28)17-52-22(3)33(56-36(52)54)23-12-26(39(43,44)45)15-27(13-23)40(46,47)48/h8-16,22,33H,17-19H2,1-7H3/t22-,33-/m0/s1
InChIKeyAHXBWNPYGZETFZ-KATKFWMUSA-N
XLogP9.97
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.75
LogP ≤ 59.97
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]-3,5-dimethylbenzoate 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]-3,5-dimethylbenzoate?
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]-3,5-dimethylbenzoate (CID 118030752) 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]-3,5-dimethylbenzoate.
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]-3,5-dimethylbenzoate?
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]-3,5-dimethylbenzoate is COc1ncc(-c2c(C)cc(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]-3,5-dimethylbenzoate?
The InChIKey is AHXBWNPYGZETFZ-KATKFWMUSA-N. The full InChI is InChI=1S/C40H38F8N4O5/c1-20-10-24(35(53)57-37(4,5)6)11-21(2)32(20)25-14-29(34(55-7)49-16-25)28-8-9-31(51-18-38(41,42)19-51)50-30(28)17-52-22(3)33(56-36(52)54)23-12-26(39(43,44)45)15-27(13-23)40(46,47)48/h8-16,22,33H,17-19H2,1-7H3/t22-,33-/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]-3,5-dimethylbenzoate?
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]-3,5-dimethylbenzoate has a molecular weight of 806.75 g/mol, XLogP of 9.97, 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]-3,5-dimethylbenzoate is sourced from PubChem (CID 118030752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).