(4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

C21H20ClN3O3 — CID 78149388

IUPAC(4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(Cl)ccc1C(=O)N1CC(C)C(c2nc(-c3ccccc3)no2)C1
InChIInChI=1S/C21H20ClN3O3/c1-13-11-25(21(26)16-9-8-15(22)10-18(16)27-2)12-17(13)20-23-19(24-28-20)14-6-4-3-5-7-14/h3-10,13,17H,11-12H2,1-2H3
InChIKeyMEPZDPJRNUKSJZ-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.27
Rot. Bonds4

About (4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

(4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 78149388) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID78149388
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name(4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(Cl)ccc1C(=O)N1CC(C)C(c2nc(-c3ccccc3)no2)C1
InChIInChI=1S/C21H20ClN3O3/c1-13-11-25(21(26)16-9-8-15(22)10-18(16)27-2)12-17(13)20-23-19(24-28-20)14-6-4-3-5-7-14/h3-10,13,17H,11-12H2,1-2H3
InChIKeyMEPZDPJRNUKSJZ-UHFFFAOYSA-N
XLogP4.27
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dimethoxyphenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 87051988
(2,4-difluorophenyl)-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 87051982
[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 78149390
2-(2-methylphenoxy)-1-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 71686905
N-[3-[5-[(3R)-1-(4-chloro-2-methoxybenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 92897596
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120749697
1-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71686901
(4-chloro-2-methoxyphenyl)-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
CID 56752349
1-[3-methyl-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 156601559
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 102937644
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 95116605

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 78149388) is (4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is COc1cc(Cl)ccc1C(=O)N1CC(C)C(c2nc(-c3ccccc3)no2)C1.
What is the InChIKey of (4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is MEPZDPJRNUKSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-13-11-25(21(26)16-9-8-15(22)10-18(16)27-2)12-17(13)20-23-19(24-28-20)14-6-4-3-5-7-14/h3-10,13,17H,11-12H2,1-2H3.
What are the key properties of (4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
(4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 397.86 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxyphenyl)-[3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 78149388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).