(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol

C15H18F2N4O2 — CID 129345950

IUPAC(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
SMILESCN(C)c1noc(CN2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C15H18F2N4O2/c1-20(2)15-18-14(23-19-15)8-21-7-10(22)6-13(21)9-3-4-11(16)12(17)5-9/h3-5,10,13,22H,6-8H2,1-2H3/t10-,13+/m0/s1
InChIKeyFDXVXWDDJBTCET-GXFFZTMASA-N
MW324.33 g/mol
LogP1.72
Rot. Bonds4

About (3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol

(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol (PubChem CID 129345950) has the molecular formula C15H18F2N4O2 and a molecular weight of 324.33 g/mol. Its IUPAC name is (3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
PubChem CID129345950
Molecular FormulaC15H18F2N4O2
Molecular Weight324.33 g/mol
Exact Mass324.14
IUPAC Name(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
SMILESCN(C)c1noc(CN2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C15H18F2N4O2/c1-20(2)15-18-14(23-19-15)8-21-7-10(22)6-13(21)9-3-4-11(16)12(17)5-9/h3-5,10,13,22H,6-8H2,1-2H3/t10-,13+/m0/s1
InChIKeyFDXVXWDDJBTCET-GXFFZTMASA-N
XLogP1.72
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 129350551
(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350539
(3R,5R)-1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
CID 129447262
(3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol
CID 100614284
(3S,5S)-1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 100711532
5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 129350963
2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129447203
(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 129350534
(3R,5S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 129349132
(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 129350923
4-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 129350585
5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 154751271

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol (CID 129345950) is (3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol is CN(C)c1noc(CN2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)n1.
What is the InChIKey of (3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol?
The InChIKey is FDXVXWDDJBTCET-GXFFZTMASA-N. The full InChI is InChI=1S/C15H18F2N4O2/c1-20(2)15-18-14(23-19-15)8-21-7-10(22)6-13(21)9-3-4-11(16)12(17)5-9/h3-5,10,13,22H,6-8H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of (3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol?
(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol has a molecular weight of 324.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129345950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).