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

C30H25F2N5O — CID 16744759

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

3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (PubChem CID 16744759) has the molecular formula C30H25F2N5O and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
• PubChem CID: 16744759
• Molecular Formula: C30H25F2N5O
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.20
• IUPAC Name: 3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
• SMILES: CC(C)(F)[C@H](c1cc(F)cc(-c2nnco2)c1)C1CN(C(c2ccc(C#N)cc2)c2cccc(C#N)c2)C1
• InChI: InChI=1S/C30H25F2N5O/c1-30(2,32)27(23-11-24(13-26(31)12-23)29-36-35-18-38-29)25-16-37(17-25)28(21-8-6-19(14-33)7-9-21)22-5-3-4-20(10-22)15-34/h3-13,18,25,27-28H,16-17H2,1-2H3/t27-,28?/m1/s1
• InChIKey: CYVDNBUBXAQEJD-QXPUDEPPSA-N
• XLogP: 6.17
• TPSA: 89.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?

The IUPAC name of 3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (CID 16744759) is 3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile is CC(C)(F)[C@H](c1cc(F)cc(-c2nnco2)c1)C1CN(C(c2ccc(C#N)cc2)c2cccc(C#N)c2)C1.

What is the InChIKey of 3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?

The InChIKey is CYVDNBUBXAQEJD-QXPUDEPPSA-N. The full InChI is InChI=1S/C30H25F2N5O/c1-30(2,32)27(23-11-24(13-26(31)12-23)29-36-35-18-38-29)25-16-37(17-25)28(21-8-6-19(14-33)7-9-21)22-5-3-4-20(10-22)15-34/h3-13,18,25,27-28H,16-17H2,1-2H3/t27-,28?/m1/s1.

What are the key properties of 3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?

3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile has a molecular weight of 509.56 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-cyanophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 16744759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).