ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate

C24H22F4N4O4 — CID 123983625

IUPACethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate
SMILES[H]/N=c1\oc(C(O)CCC(F)(F)F)nn1Cc1ccn2c(-c3ccc(F)cc3)c(C(=O)OCC)cc2c1
InChIInChI=1S/C24H22F4N4O4/c1-2-35-22(34)18-12-17-11-14(8-10-31(17)20(18)15-3-5-16(25)6-4-15)13-32-23(29)36-21(30-32)19(33)7-9-24(26,27)28/h3-6,8,10-12,19,29,33H,2,7,9,13H2,1H3/b29-23-
InChIKeyQCSFYRRZBWYXAU-FAJYDZGRSA-N
MW506.46 g/mol
LogP4.62
Rot. Bonds8

About ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate

ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate (PubChem CID 123983625) has the molecular formula C24H22F4N4O4 and a molecular weight of 506.46 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate
PubChem CID123983625
Molecular FormulaC24H22F4N4O4
Molecular Weight506.46 g/mol
Exact Mass506.16
IUPAC Nameethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate
SMILES[H]/N=c1\oc(C(O)CCC(F)(F)F)nn1Cc1ccn2c(-c3ccc(F)cc3)c(C(=O)OCC)cc2c1
InChIInChI=1S/C24H22F4N4O4/c1-2-35-22(34)18-12-17-11-14(8-10-31(17)20(18)15-3-5-16(25)6-4-15)13-32-23(29)36-21(30-32)19(33)7-9-24(26,27)28/h3-6,8,10-12,19,29,33H,2,7,9,13H2,1H3/b29-23-
InChIKeyQCSFYRRZBWYXAU-FAJYDZGRSA-N
XLogP4.62
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-ethyl-3-(1-methylpyrazol-4-yl)indolizine-2-carboxylate
CID 71173992
ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
CID 67036454
ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
CID 67036522
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
ethyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490237
[1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate
CID 123856904
ethyl 4-(4-fluorophenyl)-2-hydroxybenzoate
CID 125477835
ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
CID 103105470
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate (CID 123983625) is ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate is [H]/N=c1\oc(C(O)CCC(F)(F)F)nn1Cc1ccn2c(-c3ccc(F)cc3)c(C(=O)OCC)cc2c1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate?
The InChIKey is QCSFYRRZBWYXAU-FAJYDZGRSA-N. The full InChI is InChI=1S/C24H22F4N4O4/c1-2-35-22(34)18-12-17-11-14(8-10-31(17)20(18)15-3-5-16(25)6-4-15)13-32-23(29)36-21(30-32)19(33)7-9-24(26,27)28/h3-6,8,10-12,19,29,33H,2,7,9,13H2,1H3/b29-23-.
What are the key properties of ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate?
ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate has a molecular weight of 506.46 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-7-[[2-imino-5-(4,4,4-trifluoro-1-hydroxybutyl)-1,3,4-oxadiazol-3-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 123983625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).