3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline

C22H17ClFN3O — CID 22432969

IUPAC3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
SMILESCc1ccc(NC(c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)cc1Cl
InChIInChI=1S/C22H17ClFN3O/c1-14-7-12-18(13-19(14)23)25-20(15-8-10-17(24)11-9-15)22-27-26-21(28-22)16-5-3-2-4-6-16/h2-13,20,25H,1H3
InChIKeyNINMNESWBPXSBU-UHFFFAOYSA-N
MW393.85 g/mol
LogP6.04
Rot. Bonds5

About 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline

3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline (PubChem CID 22432969) has the molecular formula C22H17ClFN3O and a molecular weight of 393.85 g/mol. Its IUPAC name is 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
PubChem CID22432969
Molecular FormulaC22H17ClFN3O
Molecular Weight393.85 g/mol
Exact Mass393.10
IUPAC Name3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
SMILESCc1ccc(NC(c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)cc1Cl
InChIInChI=1S/C22H17ClFN3O/c1-14-7-12-18(13-19(14)23)25-20(15-8-10-17(24)11-9-15)22-27-26-21(28-22)16-5-3-2-4-6-16/h2-13,20,25H,1H3
InChIKeyNINMNESWBPXSBU-UHFFFAOYSA-N
XLogP6.04
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.85
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 22432808
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 92656812
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propan-2-ylaniline
CID 20944407
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 22433067
N-[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethylaniline
CID 92700673
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline
CID 40646118
4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700728
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline
CID 22432817
N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 92693156
ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate
CID 92707756

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline (CID 22432969) is 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline is Cc1ccc(NC(c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline?
The InChIKey is NINMNESWBPXSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O/c1-14-7-12-18(13-19(14)23)25-20(15-8-10-17(24)11-9-15)22-27-26-21(28-22)16-5-3-2-4-6-16/h2-13,20,25H,1H3.
What are the key properties of 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline?
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline has a molecular weight of 393.85 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline is sourced from PubChem (CID 22432969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).