(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

C23H22N6O2 — CID 99757602

IUPAC(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)c1
InChIInChI=1S/C23H22N6O2/c1-15-10-16(2)12-18(11-15)23(30)28-9-8-19(13-28)29-14-20(25-27-29)22-24-21(26-31-22)17-6-4-3-5-7-17/h3-7,10-12,14,19H,8-9,13H2,1-2H3/t19-/m0/s1
InChIKeyADLBXHKMTUOTIE-IBGZPJMESA-N
MW414.47 g/mol
LogP3.70
Rot. Bonds4

About (3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 99757602) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
PubChem CID99757602
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)c1
InChIInChI=1S/C23H22N6O2/c1-15-10-16(2)12-18(11-15)23(30)28-9-8-19(13-28)29-14-20(25-27-29)22-24-21(26-31-22)17-6-4-3-5-7-17/h3-7,10-12,14,19H,8-9,13H2,1-2H3/t19-/m0/s1
InChIKeyADLBXHKMTUOTIE-IBGZPJMESA-N
XLogP3.70
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

furan-3-yl-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757540
(3-chlorophenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757574
[3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757592
(3-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892206
(3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757537
3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 99757556
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
(4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908548
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-phenylmethanone
CID 99757505
[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 99757118
(3,5-dimethylphenyl)-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757419
naphthalen-2-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150080

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (CID 99757602) is (3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is Cc1cc(C)cc(C(=O)N2CC[C@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)c1.
What is the InChIKey of (3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is ADLBXHKMTUOTIE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N6O2/c1-15-10-16(2)12-18(11-15)23(30)28-9-8-19(13-28)29-14-20(25-27-29)22-24-21(26-31-22)17-6-4-3-5-7-17/h3-7,10-12,14,19H,8-9,13H2,1-2H3/t19-/m0/s1.
What are the key properties of (3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 414.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99757602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).