1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid

C23H24ClN3O4 — CID 58404519

IUPAC1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid
SMILES[2H]C([2H])(c1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)cc1)N1CCC(C(=O)O)C1
InChIInChI=1S/C23H24ClN3O4/c1-14(2)30-20-8-7-17(11-19(20)24)21-25-22(31-26-21)16-5-3-15(4-6-16)12-27-10-9-18(13-27)23(28)29/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,28,29)/i12D2
InChIKeyOWUVBQUWBMKEOR-XUWBISKJSA-N
MW443.93 g/mol
LogP4.75
Rot. Bonds7

About 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid

1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58404519) has the molecular formula C23H24ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid
PubChem CID58404519
Molecular FormulaC23H24ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid
SMILES[2H]C([2H])(c1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)cc1)N1CCC(C(=O)O)C1
InChIInChI=1S/C23H24ClN3O4/c1-14(2)30-20-8-7-17(11-19(20)24)21-25-22(31-26-21)16-5-3-15(4-6-16)12-27-10-9-18(13-27)23(28)29/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,28,29)/i12D2
InChIKeyOWUVBQUWBMKEOR-XUWBISKJSA-N
XLogP4.75
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid (CID 58404519) is 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid is [2H]C([2H])(c1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)cc1)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OWUVBQUWBMKEOR-XUWBISKJSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-14(2)30-20-8-7-17(11-19(20)24)21-25-22(31-26-21)16-5-3-15(4-6-16)12-27-10-9-18(13-27)23(28)29/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,28,29)/i12D2.
What are the key properties of 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid?
1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 443.93 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-dideuteriomethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58404519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).