1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone

C15H14F3N3O3 — CID 110203274

IUPAC1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1nnc([C@@H]2CC(F)(F)CN2C(=O)COc2ccc(F)cc2)o1
InChIInChI=1S/C15H14F3N3O3/c1-9-19-20-14(24-9)12-6-15(17,18)8-21(12)13(22)7-23-11-4-2-10(16)3-5-11/h2-5,12H,6-8H2,1H3/t12-/m0/s1
InChIKeyRLHPEIICTSAYSI-LBPRGKRZSA-N
MW341.29 g/mol
LogP2.50
Rot. Bonds4

About 1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 110203274) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID110203274
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1nnc([C@@H]2CC(F)(F)CN2C(=O)COc2ccc(F)cc2)o1
InChIInChI=1S/C15H14F3N3O3/c1-9-19-20-14(24-9)12-6-15(17,18)8-21(12)13(22)7-23-11-4-2-10(16)3-5-11/h2-5,12H,6-8H2,1H3/t12-/m0/s1
InChIKeyRLHPEIICTSAYSI-LBPRGKRZSA-N
XLogP2.50
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 110203274) is 1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone is Cc1nnc([C@@H]2CC(F)(F)CN2C(=O)COc2ccc(F)cc2)o1.
What is the InChIKey of 1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is RLHPEIICTSAYSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-9-19-20-14(24-9)12-6-15(17,18)8-21(12)13(22)7-23-11-4-2-10(16)3-5-11/h2-5,12H,6-8H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 341.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 110203274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).