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

C29H25ClF2N4O — CID 16744607

IUPAC3-[(4-chlorophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
SMILESCC(C)(F)[C@H](c1cc(F)cc(-c2nnco2)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1
InChIInChI=1S/C29H25ClF2N4O/c1-29(2,32)26(21-11-22(13-25(31)12-21)28-35-34-17-37-28)23-15-36(16-23)27(19-6-8-24(30)9-7-19)20-5-3-4-18(10-20)14-33/h3-13,17,23,26-27H,15-16H2,1-2H3/t26-,27?/m1/s1
InChIKeyYIWXLKUUFYYKRL-AVJYQCBHSA-N
MW519.00 g/mol
LogP6.95
Rot. Bonds7

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

3-[(4-chlorophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (PubChem CID 16744607) has the molecular formula C29H25ClF2N4O and a molecular weight of 519.00 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-[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 Name3-[(4-chlorophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
PubChem CID16744607
Molecular FormulaC29H25ClF2N4O
Molecular Weight519.00 g/mol
Exact Mass518.17
IUPAC Name3-[(4-chlorophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
SMILESCC(C)(F)[C@H](c1cc(F)cc(-c2nnco2)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1
InChIInChI=1S/C29H25ClF2N4O/c1-29(2,32)26(21-11-22(13-25(31)12-21)28-35-34-17-37-28)23-15-36(16-23)27(19-6-8-24(30)9-7-19)20-5-3-4-18(10-20)14-33/h3-13,17,23,26-27H,15-16H2,1-2H3/t26-,27?/m1/s1
InChIKeyYIWXLKUUFYYKRL-AVJYQCBHSA-N
XLogP6.95
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-[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-chlorophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (CID 16744607) is 3-[(4-chlorophenyl)-[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-chlorophenyl)-[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-chlorophenyl)-[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(Cl)cc2)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(4-chlorophenyl)-[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 YIWXLKUUFYYKRL-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H25ClF2N4O/c1-29(2,32)26(21-11-22(13-25(31)12-21)28-35-34-17-37-28)23-15-36(16-23)27(19-6-8-24(30)9-7-19)20-5-3-4-18(10-20)14-33/h3-13,17,23,26-27H,15-16H2,1-2H3/t26-,27?/m1/s1.
What are the key properties of 3-[(4-chlorophenyl)-[3-[(1S)-2-fluoro-1-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
3-[(4-chlorophenyl)-[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 519.00 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-[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 16744607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).