(2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

C20H18BrN3O2 — CID 42765191

IUPAC(2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(-c2noc(C3CCCN3C(=O)c3ccccc3Br)n2)c1
InChIInChI=1S/C20H18BrN3O2/c1-13-6-4-7-14(12-13)18-22-19(26-23-18)17-10-5-11-24(17)20(25)15-8-2-3-9-16(15)21/h2-4,6-9,12,17H,5,10-11H2,1H3
InChIKeyCFCMHQRWQJGYCM-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.78
Rot. Bonds3

About (2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

(2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 42765191) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is (2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID42765191
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name(2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(-c2noc(C3CCCN3C(=O)c3ccccc3Br)n2)c1
InChIInChI=1S/C20H18BrN3O2/c1-13-6-4-7-14(12-13)18-22-19(26-23-18)17-10-5-11-24(17)20(25)15-8-2-3-9-16(15)21/h2-4,6-9,12,17H,5,10-11H2,1H3
InChIKeyCFCMHQRWQJGYCM-UHFFFAOYSA-N
XLogP4.78
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-3-pyridinyl)-[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 95116517
(5-chloro-2-fluorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 53206131
2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 42765155
(2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3541234
[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 53206154
cyclopentyl-[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 812405
[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 95116507
N-[3-[(2R)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 95116514
(E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 42765189
(2,6-dimethoxyphenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 4566274
(2S)-N-cyclopentyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95116675
1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760304

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 42765191) is (2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is Cc1cccc(-c2noc(C3CCCN3C(=O)c3ccccc3Br)n2)c1.
What is the InChIKey of (2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is CFCMHQRWQJGYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-13-6-4-7-14(12-13)18-22-19(26-23-18)17-10-5-11-24(17)20(25)15-8-2-3-9-16(15)21/h2-4,6-9,12,17H,5,10-11H2,1H3.
What are the key properties of (2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
(2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 412.29 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42765191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).