3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

C22H13Cl2FN4O2 — CID 25129004

IUPAC3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
SMILESCc1ccncc1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1
InChIInChI=1S/C22H13Cl2FN4O2/c1-12-4-5-27-11-17(12)22-29-28-19(31-22)8-14-2-3-18(24)21(20(14)25)30-16-7-13(10-26)6-15(23)9-16/h2-7,9,11H,8H2,1H3
InChIKeyXISLXUDMSPXZPO-UHFFFAOYSA-N
MW455.28 g/mol
LogP6.14
Rot. Bonds5

About 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (PubChem CID 25129004) has the molecular formula C22H13Cl2FN4O2 and a molecular weight of 455.28 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
PubChem CID25129004
Molecular FormulaC22H13Cl2FN4O2
Molecular Weight455.28 g/mol
Exact Mass454.04
IUPAC Name3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
SMILESCc1ccncc1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1
InChIInChI=1S/C22H13Cl2FN4O2/c1-12-4-5-27-11-17(12)22-29-28-19(31-22)8-14-2-3-18(24)21(20(14)25)30-16-7-13(10-26)6-15(23)9-16/h2-7,9,11H,8H2,1H3
InChIKeyXISLXUDMSPXZPO-UHFFFAOYSA-N
XLogP6.14
TPSA84.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.28
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (CID 25129004) is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is Cc1ccncc1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1.
What is the InChIKey of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
The InChIKey is XISLXUDMSPXZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN4O2/c1-12-4-5-27-11-17(12)22-29-28-19(31-22)8-14-2-3-18(24)21(20(14)25)30-16-7-13(10-26)6-15(23)9-16/h2-7,9,11H,8H2,1H3.
What are the key properties of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile has a molecular weight of 455.28 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 25129004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).