3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile

C22H13Cl2FN4O2 — CID 25153018

IUPAC3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc(N)c4)o3)c2F)c1
InChIInChI=1S/C22H13Cl2FN4O2/c23-15-6-12(11-26)7-17(10-15)30-21-18(24)5-4-13(20(21)25)9-19-28-29-22(31-19)14-2-1-3-16(27)8-14/h1-8,10H,9,27H2
InChIKeyVXNACZZEOQVSCP-UHFFFAOYSA-N
MW455.28 g/mol
LogP6.02
Rot. Bonds5

About 3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile

3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile (PubChem CID 25153018) has the molecular formula C22H13Cl2FN4O2 and a molecular weight of 455.28 g/mol. Its IUPAC name is 3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
PubChem CID25153018
Molecular FormulaC22H13Cl2FN4O2
Molecular Weight455.28 g/mol
Exact Mass454.04
IUPAC Name3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc(N)c4)o3)c2F)c1
InChIInChI=1S/C22H13Cl2FN4O2/c23-15-6-12(11-26)7-17(10-15)30-21-18(24)5-4-13(20(21)25)9-19-28-29-22(31-19)14-2-1-3-16(27)8-14/h1-8,10H,9,27H2
InChIKeyVXNACZZEOQVSCP-UHFFFAOYSA-N
XLogP6.02
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.28
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 25152000
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25151807
2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide
CID 69175436
3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153226
3-chloro-5-[6-chloro-3-[[5-(3,5-dichloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175553
3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
CID 89219559
3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-phenylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175576
3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide
CID 25152205
3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
CID 89219533
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25129004
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 69175214
3-chloro-5-[6-chloro-3-[[5-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 87723774

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile (CID 25153018) is 3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc(N)c4)o3)c2F)c1.
What is the InChIKey of 3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile?
The InChIKey is VXNACZZEOQVSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN4O2/c23-15-6-12(11-26)7-17(10-15)30-21-18(24)5-4-13(20(21)25)9-19-28-29-22(31-19)14-2-1-3-16(27)8-14/h1-8,10H,9,27H2.
What are the key properties of 3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile?
3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile has a molecular weight of 455.28 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile is sourced from PubChem (CID 25153018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).