[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

C25H25FN6O3 — CID 118355349

IUPAC[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCCOc1c(F)cccc1-c1nc(C2CCCN2C(=O)c2cc(C)c(C)cc2-n2nccn2)no1
InChIInChI=1S/C25H25FN6O3/c1-4-34-22-17(7-5-8-19(22)26)24-29-23(30-35-24)20-9-6-12-31(20)25(33)18-13-15(2)16(3)14-21(18)32-27-10-11-28-32/h5,7-8,10-11,13-14,20H,4,6,9,12H2,1-3H3
InChIKeyALLRFJYWSLYPOG-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.45
Rot. Bonds6

About [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 118355349) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID118355349
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCCOc1c(F)cccc1-c1nc(C2CCCN2C(=O)c2cc(C)c(C)cc2-n2nccn2)no1
InChIInChI=1S/C25H25FN6O3/c1-4-34-22-17(7-5-8-19(22)26)24-29-23(30-35-24)20-9-6-12-31(20)25(33)18-13-15(2)16(3)14-21(18)32-27-10-11-28-32/h5,7-8,10-11,13-14,20H,4,6,9,12H2,1-3H3
InChIKeyALLRFJYWSLYPOG-UHFFFAOYSA-N
XLogP4.45
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (CID 118355349) is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is CCOc1c(F)cccc1-c1nc(C2CCCN2C(=O)c2cc(C)c(C)cc2-n2nccn2)no1.
What is the InChIKey of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is ALLRFJYWSLYPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-4-34-22-17(7-5-8-19(22)26)24-29-23(30-35-24)20-9-6-12-31(20)25(33)18-13-15(2)16(3)14-21(18)32-27-10-11-28-32/h5,7-8,10-11,13-14,20H,4,6,9,12H2,1-3H3.
What are the key properties of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 476.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118355349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).