3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile

C30H25F2N5O — CID 68849839

IUPAC3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
SMILESCC(C)(F)[C@H](c1cc(F)cc(-c2nnco2)c1-c1ccc(C#N)cc1)C1CN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C30H25F2N5O/c1-30(2,32)28(23-16-37(17-23)15-21-5-3-4-20(10-21)14-34)25-11-24(31)12-26(29-36-35-18-38-29)27(25)22-8-6-19(13-33)7-9-22/h3-12,18,23,28H,15-17H2,1-2H3/t28-/m0/s1
InChIKeyXLADCUATUBNSJD-NDEPHWFRSA-N
MW509.56 g/mol
LogP6.25
Rot. Bonds7

About 3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile

3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (PubChem CID 68849839) has the molecular formula C30H25F2N5O and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
PubChem CID68849839
Molecular FormulaC30H25F2N5O
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
SMILESCC(C)(F)[C@H](c1cc(F)cc(-c2nnco2)c1-c1ccc(C#N)cc1)C1CN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C30H25F2N5O/c1-30(2,32)28(23-16-37(17-23)15-21-5-3-4-20(10-21)14-34)25-11-24(31)12-26(29-36-35-18-38-29)27(25)22-8-6-19(13-33)7-9-22/h3-12,18,23,28H,15-17H2,1-2H3/t28-/m0/s1
InChIKeyXLADCUATUBNSJD-NDEPHWFRSA-N
XLogP6.25
TPSA89.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (CID 68849839) is 3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile is CC(C)(F)[C@H](c1cc(F)cc(-c2nnco2)c1-c1ccc(C#N)cc1)C1CN(Cc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The InChIKey is XLADCUATUBNSJD-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H25F2N5O/c1-30(2,32)28(23-16-37(17-23)15-21-5-3-4-20(10-21)14-34)25-11-24(31)12-26(29-36-35-18-38-29)27(25)22-8-6-19(13-33)7-9-22/h3-12,18,23,28H,15-17H2,1-2H3/t28-/m0/s1.
What are the key properties of 3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile has a molecular weight of 509.56 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 68849839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).