2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate

C18H16ClF4N3O5 — CID 138749162

IUPAC2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate
SMILESO=C(OCCOCCCl)C1CCC(=O)N1c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C18H16ClF4N3O5/c19-5-6-29-7-8-30-16(28)13-3-4-14(27)26(13)10-1-2-11(12(20)9-10)15-24-17(31-25-15)18(21,22)23/h1-2,9,13H,3-8H2
InChIKeyVQGLKKSBCFCIDG-UHFFFAOYSA-N
MW465.79 g/mol
LogP3.19
Rot. Bonds8

About 2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate

2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 138749162) has the molecular formula C18H16ClF4N3O5 and a molecular weight of 465.79 g/mol. Its IUPAC name is 2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID138749162
Molecular FormulaC18H16ClF4N3O5
Molecular Weight465.79 g/mol
Exact Mass465.07
IUPAC Name2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate
SMILESO=C(OCCOCCCl)C1CCC(=O)N1c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C18H16ClF4N3O5/c19-5-6-29-7-8-30-16(28)13-3-4-14(27)26(13)10-1-2-11(12(20)9-10)15-24-17(31-25-15)18(21,22)23/h1-2,9,13H,3-8H2
InChIKeyVQGLKKSBCFCIDG-UHFFFAOYSA-N
XLogP3.19
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.79
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-[2,5-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrrolidin-2-one
CID 145423038
amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol
CID 161410790
N-(1-bicyclo[1.1.1]pentanyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 146268611
1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone
CID 146461572
N-(1-aminoethylidene)-1-[3-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide
CID 145422972
[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
CID 145340161
2,2-difluoro-N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366519
N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464900
ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 143886164
3-fluoro-N-[(2,2,3,3-tetrafluorocyclobutyl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464825
3-fluoro-N-phenyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464968
2-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 137352705

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of 2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate (CID 138749162) is 2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for 2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate is O=C(OCCOCCCl)C1CCC(=O)N1c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1.
What is the InChIKey of 2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is VQGLKKSBCFCIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N3O5/c19-5-6-29-7-8-30-16(28)13-3-4-14(27)26(13)10-1-2-11(12(20)9-10)15-24-17(31-25-15)18(21,22)23/h1-2,9,13H,3-8H2.
What are the key properties of 2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate?
2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 465.79 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 138749162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).