ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate

C22H18ClF3N4O4 — CID 59485975

IUPACethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H]2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C22H18ClF3N4O4/c1-2-33-20(31)17-11-29(28-27-17)12-18-19(13-4-3-5-14(10-13)22(24,25)26)30(21(32)34-18)16-8-6-15(23)7-9-16/h3-11,18-19H,2,12H2,1H3/t18-,19-/m0/s1
InChIKeyQFQNFPMSFQAUMC-OALUTQOASA-N
MW494.86 g/mol
LogP4.89
Rot. Bonds6

About ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate

ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate (PubChem CID 59485975) has the molecular formula C22H18ClF3N4O4 and a molecular weight of 494.86 g/mol. Its IUPAC name is ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate
PubChem CID59485975
Molecular FormulaC22H18ClF3N4O4
Molecular Weight494.86 g/mol
Exact Mass494.10
IUPAC Nameethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H]2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C22H18ClF3N4O4/c1-2-33-20(31)17-11-29(28-27-17)12-18-19(13-4-3-5-14(10-13)22(24,25)26)30(21(32)34-18)16-8-6-15(23)7-9-16/h3-11,18-19H,2,12H2,1H3/t18-,19-/m0/s1
InChIKeyQFQNFPMSFQAUMC-OALUTQOASA-N
XLogP4.89
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.86
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate (CID 59485975) is ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(C[C@@H]2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate?
The InChIKey is QFQNFPMSFQAUMC-OALUTQOASA-N. The full InChI is InChI=1S/C22H18ClF3N4O4/c1-2-33-20(31)17-11-29(28-27-17)12-18-19(13-4-3-5-14(10-13)22(24,25)26)30(21(32)34-18)16-8-6-15(23)7-9-16/h3-11,18-19H,2,12H2,1H3/t18-,19-/m0/s1.
What are the key properties of ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate?
ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate has a molecular weight of 494.86 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 59485975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).