1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C17H19F2N3O3 — CID 110203169

IUPAC1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CC(F)(F)C[C@H]2c2nc(C)no2)cc1
InChIInChI=1S/C17H19F2N3O3/c1-11-20-16(25-21-11)14-9-17(18,19)10-22(14)15(23)8-5-12-3-6-13(24-2)7-4-12/h3-4,6-7,14H,5,8-10H2,1-2H3/t14-/m0/s1
InChIKeyKDFNZLLYPLIPDA-AWEZNQCLSA-N
MW351.35 g/mol
LogP2.93
Rot. Bonds5

About 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 110203169) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID110203169
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CC(F)(F)C[C@H]2c2nc(C)no2)cc1
InChIInChI=1S/C17H19F2N3O3/c1-11-20-16(25-21-11)14-9-17(18,19)10-22(14)15(23)8-5-12-3-6-13(24-2)7-4-12/h3-4,6-7,14H,5,8-10H2,1-2H3/t14-/m0/s1
InChIKeyKDFNZLLYPLIPDA-AWEZNQCLSA-N
XLogP2.93
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.93
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-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 110203169) is 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CC(F)(F)C[C@H]2c2nc(C)no2)cc1.
What is the InChIKey of 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is KDFNZLLYPLIPDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c1-11-20-16(25-21-11)14-9-17(18,19)10-22(14)15(23)8-5-12-3-6-13(24-2)7-4-12/h3-4,6-7,14H,5,8-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 351.35 g/mol, XLogP of 2.93, 5 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-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 110203169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).