[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

C18H17F3N6O3 — CID 99757513

IUPAC[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCCc1noc(-c2cn([C@@H]3CCN(C(=O)c4cccc(OC(F)(F)F)c4)C3)nn2)n1
InChIInChI=1S/C18H17F3N6O3/c1-2-15-22-16(30-24-15)14-10-27(25-23-14)12-6-7-26(9-12)17(28)11-4-3-5-13(8-11)29-18(19,20)21/h3-5,8,10,12H,2,6-7,9H2,1H3/t12-/m1/s1
InChIKeyNVNJKRBXQMFHDM-GFCCVEGCSA-N
MW422.37 g/mol
LogP2.88
Rot. Bonds5

About [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 99757513) has the molecular formula C18H17F3N6O3 and a molecular weight of 422.37 g/mol. Its IUPAC name is [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID99757513
Molecular FormulaC18H17F3N6O3
Molecular Weight422.37 g/mol
Exact Mass422.13
IUPAC Name[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCCc1noc(-c2cn([C@@H]3CCN(C(=O)c4cccc(OC(F)(F)F)c4)C3)nn2)n1
InChIInChI=1S/C18H17F3N6O3/c1-2-15-22-16(30-24-15)14-10-27(25-23-14)12-6-7-26(9-12)17(28)11-4-3-5-13(8-11)29-18(19,20)21/h3-5,8,10,12H,2,6-7,9H2,1H3/t12-/m1/s1
InChIKeyNVNJKRBXQMFHDM-GFCCVEGCSA-N
XLogP2.88
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-bromophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892251
(3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757649
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-phenylmethanone
CID 99757505
[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 91892242
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 99759333
3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile
CID 91891818
(3-chlorophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908565
(3-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892206
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 99757613
N-[3-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 91892133
(3-chlorophenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757574
(3-chlorophenyl)-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757687

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 99757513) is [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is CCc1noc(-c2cn([C@@H]3CCN(C(=O)c4cccc(OC(F)(F)F)c4)C3)nn2)n1.
What is the InChIKey of [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is NVNJKRBXQMFHDM-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17F3N6O3/c1-2-15-22-16(30-24-15)14-10-27(25-23-14)12-6-7-26(9-12)17(28)11-4-3-5-13(8-11)29-18(19,20)21/h3-5,8,10,12H,2,6-7,9H2,1H3/t12-/m1/s1.
What are the key properties of [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 422.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 99757513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).