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

C38H41F3N4O5 — CID 118600365

IUPACethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)n1C
InChIInChI=1S/C38H41F3N4O5/c1-8-49-36(46)34-22(3)33(23(4)43(34)6)25-10-12-31(48-7)29(19-25)28-11-13-32(44-14-9-15-44)42-30(28)20-45-24(5)35(50-37(45)47)26-16-21(2)17-27(18-26)38(39,40)41/h10-13,16-19,24,35H,8-9,14-15,20H2,1-7H3/t24-,35-/m0/s1
InChIKeyGWNISWHZQBMFTR-AOXBRHMESA-N
MW690.76 g/mol
LogP8.18
Rot. Bonds9

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

ethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 118600365) has the molecular formula C38H41F3N4O5 and a molecular weight of 690.76 g/mol. Its IUPAC name is ethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID118600365
Molecular FormulaC38H41F3N4O5
Molecular Weight690.76 g/mol
Exact Mass690.30
IUPAC Nameethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)n1C
InChIInChI=1S/C38H41F3N4O5/c1-8-49-36(46)34-22(3)33(23(4)43(34)6)25-10-12-31(48-7)29(19-25)28-11-13-32(44-14-9-15-44)42-30(28)20-45-24(5)35(50-37(45)47)26-16-21(2)17-27(18-26)38(39,40)41/h10-13,16-19,24,35H,8-9,14-15,20H2,1-7H3/t24-,35-/m0/s1
InChIKeyGWNISWHZQBMFTR-AOXBRHMESA-N
XLogP8.18
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 118600365) is ethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)n1C.
What is the InChIKey of ethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is GWNISWHZQBMFTR-AOXBRHMESA-N. The full InChI is InChI=1S/C38H41F3N4O5/c1-8-49-36(46)34-22(3)33(23(4)43(34)6)25-10-12-31(48-7)29(19-25)28-11-13-32(44-14-9-15-44)42-30(28)20-45-24(5)35(50-37(45)47)26-16-21(2)17-27(18-26)38(39,40)41/h10-13,16-19,24,35H,8-9,14-15,20H2,1-7H3/t24-,35-/m0/s1.
What are the key properties of ethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 690.76 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 118600365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).