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-fluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate

C39H37F7N4O5 — CID 118030755

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-fluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILESCOc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C39H37F7N4O5/c1-20-11-22(35(51)55-37(3,4)5)7-8-28(20)24-14-30(34(53-6)47-16-24)29-9-10-32(49-17-27(40)18-49)48-31(29)19-50-21(2)33(54-36(50)52)23-12-25(38(41,42)43)15-26(13-23)39(44,45)46/h7-16,21,27,33H,17-19H2,1-6H3/t21-,33-/m0/s1
InChIKeyGWEPETPJQOLUHE-VTLMBFNKSA-N
MW774.73 g/mol
LogP9.36
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-fluoroazetidin-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-fluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (PubChem CID 118030755) has the molecular formula C39H37F7N4O5 and a molecular weight of 774.73 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-fluoroazetidin-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-fluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
PubChem CID118030755
Molecular FormulaC39H37F7N4O5
Molecular Weight774.73 g/mol
Exact Mass774.27
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-fluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILESCOc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C39H37F7N4O5/c1-20-11-22(35(51)55-37(3,4)5)7-8-28(20)24-14-30(34(53-6)47-16-24)29-9-10-32(49-17-27(40)18-49)48-31(29)19-50-21(2)33(54-36(50)52)23-12-25(38(41,42)43)15-26(13-23)39(44,45)46/h7-16,21,27,33H,17-19H2,1-6H3/t21-,33-/m0/s1
InChIKeyGWEPETPJQOLUHE-VTLMBFNKSA-N
XLogP9.36
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.73
LogP ≤ 59.36
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-fluoroazetidin-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-fluoroazetidin-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-fluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (CID 118030755) 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-fluoroazetidin-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-fluoroazetidin-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-fluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is COc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(N2CC(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-fluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
The InChIKey is GWEPETPJQOLUHE-VTLMBFNKSA-N. The full InChI is InChI=1S/C39H37F7N4O5/c1-20-11-22(35(51)55-37(3,4)5)7-8-28(20)24-14-30(34(53-6)47-16-24)29-9-10-32(49-17-27(40)18-49)48-31(29)19-50-21(2)33(54-36(50)52)23-12-25(38(41,42)43)15-26(13-23)39(44,45)46/h7-16,21,27,33H,17-19H2,1-6H3/t21-,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-fluoroazetidin-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-fluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate has a molecular weight of 774.73 g/mol, XLogP of 9.36, 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-fluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is sourced from PubChem (CID 118030755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).