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

C40H40F6N4O6 — CID 118030751

IUPACtert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-morpholin-4-yl-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILESCOc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C40H40F6N4O6/c1-22-15-24(36(51)56-38(3,4)5)7-8-29(22)26-18-31(35(53-6)47-20-26)30-9-10-33(49-11-13-54-14-12-49)48-32(30)21-50-23(2)34(55-37(50)52)25-16-27(39(41,42)43)19-28(17-25)40(44,45)46/h7-10,15-20,23,34H,11-14,21H2,1-6H3/t23-,34-/m0/s1
InChIKeyGGDYZVKTTMKLIX-HUBRWUETSA-N
MW786.77 g/mol
LogP9.04
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-morpholin-4-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-morpholin-4-yl-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (PubChem CID 118030751) has the molecular formula C40H40F6N4O6 and a molecular weight of 786.77 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-morpholin-4-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-morpholin-4-yl-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
PubChem CID118030751
Molecular FormulaC40H40F6N4O6
Molecular Weight786.77 g/mol
Exact Mass786.29
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-morpholin-4-yl-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILESCOc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C40H40F6N4O6/c1-22-15-24(36(51)56-38(3,4)5)7-8-29(22)26-18-31(35(53-6)47-20-26)30-9-10-33(49-11-13-54-14-12-49)48-32(30)21-50-23(2)34(55-37(50)52)25-16-27(39(41,42)43)19-28(17-25)40(44,45)46/h7-10,15-20,23,34H,11-14,21H2,1-6H3/t23-,34-/m0/s1
InChIKeyGGDYZVKTTMKLIX-HUBRWUETSA-N
XLogP9.04
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.77
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-morpholin-4-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-morpholin-4-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-morpholin-4-yl-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (CID 118030751) 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-morpholin-4-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-morpholin-4-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-morpholin-4-yl-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is COc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(N2CCOCC2)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-morpholin-4-yl-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
The InChIKey is GGDYZVKTTMKLIX-HUBRWUETSA-N. The full InChI is InChI=1S/C40H40F6N4O6/c1-22-15-24(36(51)56-38(3,4)5)7-8-29(22)26-18-31(35(53-6)47-20-26)30-9-10-33(49-11-13-54-14-12-49)48-32(30)21-50-23(2)34(55-37(50)52)25-16-27(39(41,42)43)19-28(17-25)40(44,45)46/h7-10,15-20,23,34H,11-14,21H2,1-6H3/t23-,34-/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-morpholin-4-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-morpholin-4-yl-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate has a molecular weight of 786.77 g/mol, XLogP of 9.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-morpholin-4-yl-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is sourced from PubChem (CID 118030751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).