(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide

C21H21ClN4O2 — CID 7231950

IUPAC(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3cccc(Cl)c3)no2)c(C)c1
InChIInChI=1S/C21H21ClN4O2/c1-13-8-9-17(14(2)11-13)23-21(27)26-10-4-7-18(26)20-24-19(25-28-20)15-5-3-6-16(22)12-15/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,23,27)/t18-/m0/s1
InChIKeyFJQPCKYOECCFJB-SFHVURJKSA-N
MW396.88 g/mol
LogP5.38
Rot. Bonds3

About (2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide

(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide (PubChem CID 7231950) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is (2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide
PubChem CID7231950
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3cccc(Cl)c3)no2)c(C)c1
InChIInChI=1S/C21H21ClN4O2/c1-13-8-9-17(14(2)11-13)23-21(27)26-10-4-7-18(26)20-24-19(25-28-20)15-5-3-6-16(22)12-15/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,23,27)/t18-/m0/s1
InChIKeyFJQPCKYOECCFJB-SFHVURJKSA-N
XLogP5.38
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,3-dimethylphenyl)pyrrolidine-1-carboxamide
CID 3947756
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 3294802
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 5009552
[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 53206154
(2R)-N-(2,4-dimethylphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7219015
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
CID 4006841
N-(2-chlorophenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53206213
(2S)-N-(2,4-dichlorophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7347789
(2S)-N-(2,4-dimethylphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7365353
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 42765394
[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7405108
N-(3-chlorophenyl)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 5130842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide (CID 7231950) is (2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3cccc(Cl)c3)no2)c(C)c1.
What is the InChIKey of (2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is FJQPCKYOECCFJB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13-8-9-17(14(2)11-13)23-21(27)26-10-4-7-18(26)20-24-19(25-28-20)15-5-3-6-16(22)12-15/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,23,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide?
(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 7231950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).