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

C21H14Cl2FN3O — CID 41142900

IUPAC4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESFc1cccc(-c2nnc([C@H](Nc3ccc(Cl)cc3)c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C21H14Cl2FN3O/c22-15-6-4-13(5-7-15)19(25-18-10-8-16(23)9-11-18)21-27-26-20(28-21)14-2-1-3-17(24)12-14/h1-12,19,25H/t19-/m1/s1
InChIKeyCCJJSRCDFAKWJI-LJQANCHMSA-N
MW414.27 g/mol
LogP6.38
Rot. Bonds5

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

4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 41142900) has the molecular formula C21H14Cl2FN3O and a molecular weight of 414.27 g/mol. Its IUPAC name is 4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID41142900
Molecular FormulaC21H14Cl2FN3O
Molecular Weight414.27 g/mol
Exact Mass413.05
IUPAC Name4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESFc1cccc(-c2nnc([C@H](Nc3ccc(Cl)cc3)c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C21H14Cl2FN3O/c22-15-6-4-13(5-7-15)19(25-18-10-8-16(23)9-11-18)21-27-26-20(28-21)14-2-1-3-17(24)12-14/h1-12,19,25H/t19-/m1/s1
InChIKeyCCJJSRCDFAKWJI-LJQANCHMSA-N
XLogP6.38
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.27
LogP ≤ 56.38
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]-4-fluoroaniline
CID 22432811
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
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-fluoro-4-methylaniline
CID 22432808
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 92656812
4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700621
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 22433067
N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethylaniline
CID 22433347
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propan-2-ylaniline
CID 20944407
1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
CID 62164426
4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 20944456
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline
CID 22432817

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 41142900) is 4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is Fc1cccc(-c2nnc([C@H](Nc3ccc(Cl)cc3)c3ccc(Cl)cc3)o2)c1.
What is the InChIKey of 4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is CCJJSRCDFAKWJI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H14Cl2FN3O/c22-15-6-4-13(5-7-15)19(25-18-10-8-16(23)9-11-18)21-27-26-20(28-21)14-2-1-3-17(24)12-14/h1-12,19,25H/t19-/m1/s1.
What are the key properties of 4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 414.27 g/mol, XLogP of 6.38, 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)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 41142900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).