trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate

C34H33F6N3O5 — CID 56968294

IUPACtrans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(OC)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C34H33F6N3O5/c1-4-47-31(44)26-16-24(26)19-6-8-28(46-3)25(14-19)23-7-9-29(42-10-5-11-42)41-27(23)17-43-18(2)30(48-32(43)45)20-12-21(33(35,36)37)15-22(13-20)34(38,39)40/h6-9,12-15,18,24,26,30H,4-5,10-11,16-17H2,1-3H3/t18-,24+,26-,30-/m0/s1
InChIKeyDNNMVGHSULQYIR-ZCHYDPABSA-N
MW677.64 g/mol
LogP7.75
Rot. Bonds9

About trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate (PubChem CID 56968294) has the molecular formula C34H33F6N3O5 and a molecular weight of 677.64 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate
PubChem CID56968294
Molecular FormulaC34H33F6N3O5
Molecular Weight677.64 g/mol
Exact Mass677.23
IUPAC Nametrans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(OC)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C34H33F6N3O5/c1-4-47-31(44)26-16-24(26)19-6-8-28(46-3)25(14-19)23-7-9-29(42-10-5-11-42)41-27(23)17-43-18(2)30(48-32(43)45)20-12-21(33(35,36)37)15-22(13-20)34(38,39)40/h6-9,12-15,18,24,26,30H,4-5,10-11,16-17H2,1-3H3/t18-,24+,26-,30-/m0/s1
InChIKeyDNNMVGHSULQYIR-ZCHYDPABSA-N
XLogP7.75
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.64
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate (CID 56968294) is trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(OC)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate?
The InChIKey is DNNMVGHSULQYIR-ZCHYDPABSA-N. The full InChI is InChI=1S/C34H33F6N3O5/c1-4-47-31(44)26-16-24(26)19-6-8-28(46-3)25(14-19)23-7-9-29(42-10-5-11-42)41-27(23)17-43-18(2)30(48-32(43)45)20-12-21(33(35,36)37)15-22(13-20)34(38,39)40/h6-9,12-15,18,24,26,30H,4-5,10-11,16-17H2,1-3H3/t18-,24+,26-,30-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate has a molecular weight of 677.64 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 56968294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).