(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

C16H14ClFN6O2 — CID 99757450

IUPAC(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCc1noc(-c2cn([C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)nn2)n1
InChIInChI=1S/C16H14ClFN6O2/c1-9-19-15(26-21-9)14-8-24(22-20-14)11-4-5-23(7-11)16(25)12-6-10(17)2-3-13(12)18/h2-3,6,8,11H,4-5,7H2,1H3/t11-/m0/s1
InChIKeyRDKHHARNKRWDMG-NSHDSACASA-N
MW376.78 g/mol
LogP2.52
Rot. Bonds3

About (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 99757450) has the molecular formula C16H14ClFN6O2 and a molecular weight of 376.78 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
PubChem CID99757450
Molecular FormulaC16H14ClFN6O2
Molecular Weight376.78 g/mol
Exact Mass376.09
IUPAC Name(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCc1noc(-c2cn([C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)nn2)n1
InChIInChI=1S/C16H14ClFN6O2/c1-9-19-15(26-21-9)14-8-24(22-20-14)11-4-5-23(7-11)16(25)12-6-10(17)2-3-13(12)18/h2-3,6,8,11H,4-5,7H2,1H3/t11-/m0/s1
InChIKeyRDKHHARNKRWDMG-NSHDSACASA-N
XLogP2.52
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-difluorophenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757455
(2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757441
(3,4-difluorophenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908522
[(3R)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 99757731
[(3R)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 99757755
(3-fluorophenyl)-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891786
N-[3-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 91892133
(2,5-difluorophenyl)-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757333
(3-chlorophenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757574
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 91908519
(3-chlorophenyl)-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757687
(3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757649

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (CID 99757450) is (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is Cc1noc(-c2cn([C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)nn2)n1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is RDKHHARNKRWDMG-NSHDSACASA-N. The full InChI is InChI=1S/C16H14ClFN6O2/c1-9-19-15(26-21-9)14-8-24(22-20-14)11-4-5-23(7-11)16(25)12-6-10(17)2-3-13(12)18/h2-3,6,8,11H,4-5,7H2,1H3/t11-/m0/s1.
What are the key properties of (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 376.78 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99757450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).