tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate

C37H36F10N2O5 — CID 25009327

IUPACtert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate
SMILESCOc1cc(F)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C37H36F10N2O5/c1-19-31(21-12-24(36(42,43)44)15-25(13-21)37(45,46)47)53-33(51)49(19)18-22-14-23(35(39,40)41)6-7-26(22)28-16-27(29(38)17-30(28)52-5)20-8-10-48(11-9-20)32(50)54-34(2,3)4/h6-7,12-17,19-20,31H,8-11,18H2,1-5H3/t19-,31-/m0/s1
InChIKeyAMBNBWROTSDWTO-RQZFFVEVSA-N
MW778.68 g/mol
LogP10.75
Rot. Bonds6

About tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate

tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate (PubChem CID 25009327) has the molecular formula C37H36F10N2O5 and a molecular weight of 778.68 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]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate.

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]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate
PubChem CID25009327
Molecular FormulaC37H36F10N2O5
Molecular Weight778.68 g/mol
Exact Mass778.25
IUPAC Nametert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate
SMILESCOc1cc(F)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C37H36F10N2O5/c1-19-31(21-12-24(36(42,43)44)15-25(13-21)37(45,46)47)53-33(51)49(19)18-22-14-23(35(39,40)41)6-7-26(22)28-16-27(29(38)17-30(28)52-5)20-8-10-48(11-9-20)32(50)54-34(2,3)4/h6-7,12-17,19-20,31H,8-11,18H2,1-5H3/t19-,31-/m0/s1
InChIKeyAMBNBWROTSDWTO-RQZFFVEVSA-N
XLogP10.75
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.68
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate 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]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate?
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]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate (CID 25009327) is tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate.
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]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate?
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]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate is COc1cc(F)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(C(F)(F)F)cc1CN1C(=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]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate?
The InChIKey is AMBNBWROTSDWTO-RQZFFVEVSA-N. The full InChI is InChI=1S/C37H36F10N2O5/c1-19-31(21-12-24(36(42,43)44)15-25(13-21)37(45,46)47)53-33(51)49(19)18-22-14-23(35(39,40)41)6-7-26(22)28-16-27(29(38)17-30(28)52-5)20-8-10-48(11-9-20)32(50)54-34(2,3)4/h6-7,12-17,19-20,31H,8-11,18H2,1-5H3/t19-,31-/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]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate?
tert-butyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate has a molecular weight of 778.68 g/mol, XLogP of 10.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 25009327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).