ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate

C34H34F6N4O5 — CID 118601114

IUPACethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCc2cc(OC)c(-c3cnc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)cc21
InChIInChI=1S/C34H34F6N4O5/c1-4-48-29(45)13-20-7-6-19-12-28(47-3)25(15-24(19)20)26-16-41-31(43-8-5-9-43)42-27(26)17-44-18(2)30(49-32(44)46)21-10-22(33(35,36)37)14-23(11-21)34(38,39)40/h10-12,14-16,18,20,30H,4-9,13,17H2,1-3H3/t18-,20-,30-/m0/s1
InChIKeyTVTXFISMORBADJ-QTBKOHNUSA-N
MW692.66 g/mol
LogP7.46
Rot. Bonds9

About ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 118601114) has the molecular formula C34H34F6N4O5 and a molecular weight of 692.66 g/mol. Its IUPAC name is ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID118601114
Molecular FormulaC34H34F6N4O5
Molecular Weight692.66 g/mol
Exact Mass692.24
IUPAC Nameethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCc2cc(OC)c(-c3cnc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)cc21
InChIInChI=1S/C34H34F6N4O5/c1-4-48-29(45)13-20-7-6-19-12-28(47-3)25(15-24(19)20)26-16-41-31(43-8-5-9-43)42-27(26)17-44-18(2)30(49-32(44)46)21-10-22(33(35,36)37)14-23(11-21)34(38,39)40/h10-12,14-16,18,20,30H,4-9,13,17H2,1-3H3/t18-,20-,30-/m0/s1
InChIKeyTVTXFISMORBADJ-QTBKOHNUSA-N
XLogP7.46
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.66
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate (CID 118601114) is ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)C[C@@H]1CCc2cc(OC)c(-c3cnc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)cc21.
What is the InChIKey of ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is TVTXFISMORBADJ-QTBKOHNUSA-N. The full InChI is InChI=1S/C34H34F6N4O5/c1-4-48-29(45)13-20-7-6-19-12-28(47-3)25(15-24(19)20)26-16-41-31(43-8-5-9-43)42-27(26)17-44-18(2)30(49-32(44)46)21-10-22(33(35,36)37)14-23(11-21)34(38,39)40/h10-12,14-16,18,20,30H,4-9,13,17H2,1-3H3/t18-,20-,30-/m0/s1.
What are the key properties of ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 692.66 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-6-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 118601114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).