4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline

C21H15Cl2N3O — CID 92700621

IUPAC4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESClc1ccc(N[C@H](c2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H15Cl2N3O/c22-16-9-11-18(12-10-16)24-19(15-7-4-8-17(23)13-15)21-26-25-20(27-21)14-5-2-1-3-6-14/h1-13,19,24H/t19-/m1/s1
InChIKeyOXXMESNQELISPW-LJQANCHMSA-N
MW396.28 g/mol
LogP6.24
Rot. Bonds5

About 4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline

4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 92700621) has the molecular formula C21H15Cl2N3O and a molecular weight of 396.28 g/mol. Its IUPAC name is 4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID92700621
Molecular FormulaC21H15Cl2N3O
Molecular Weight396.28 g/mol
Exact Mass395.06
IUPAC Name4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESClc1ccc(N[C@H](c2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H15Cl2N3O/c22-16-9-11-18(12-10-16)24-19(15-7-4-8-17(23)13-15)21-26-25-20(27-21)14-5-2-1-3-6-14/h1-13,19,24H/t19-/m1/s1
InChIKeyOXXMESNQELISPW-LJQANCHMSA-N
XLogP6.24
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
CID 22432841
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 22433067
4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 41142900
4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 20944456
N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
CID 28777194
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline
CID 22432817
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-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine;hydrochloride
CID 146051666
N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexanamine
CID 22432864

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 92700621) is 4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is Clc1ccc(N[C@H](c2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is OXXMESNQELISPW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H15Cl2N3O/c22-16-9-11-18(12-10-16)24-19(15-7-4-8-17(23)13-15)21-26-25-20(27-21)14-5-2-1-3-6-14/h1-13,19,24H/t19-/m1/s1.
What are the key properties of 4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 396.28 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 92700621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).