N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline

C22H17ClFN3O — CID 92656812

IUPACN-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
SMILESCc1ccc(N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1F
InChIInChI=1S/C22H17ClFN3O/c1-14-7-12-18(13-19(14)24)25-20(15-8-10-17(23)11-9-15)22-27-26-21(28-22)16-5-3-2-4-6-16/h2-13,20,25H,1H3/t20-/m0/s1
InChIKeyBGBQBILCLAYYDU-FQEVSTJZSA-N
MW393.85 g/mol
LogP6.04
Rot. Bonds5

About N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline

N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline (PubChem CID 92656812) has the molecular formula C22H17ClFN3O and a molecular weight of 393.85 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
PubChem CID92656812
Molecular FormulaC22H17ClFN3O
Molecular Weight393.85 g/mol
Exact Mass393.10
IUPAC NameN-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
SMILESCc1ccc(N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1F
InChIInChI=1S/C22H17ClFN3O/c1-14-7-12-18(13-19(14)24)25-20(15-8-10-17(23)11-9-15)22-27-26-21(28-22)16-5-3-2-4-6-16/h2-13,20,25H,1H3/t20-/m0/s1
InChIKeyBGBQBILCLAYYDU-FQEVSTJZSA-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
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
CID 22432969
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline
CID 22432817
4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 41142900
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 22433067
4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 20944456
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propan-2-ylaniline
CID 20944407
4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700621
3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 20944491
N-[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethylaniline
CID 92700673

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline (CID 92656812) is N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline is Cc1ccc(N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1F.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline?
The InChIKey is BGBQBILCLAYYDU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17ClFN3O/c1-14-7-12-18(13-19(14)24)25-20(15-8-10-17(23)11-9-15)22-27-26-21(28-22)16-5-3-2-4-6-16/h2-13,20,25H,1H3/t20-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline?
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-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 N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline is sourced from PubChem (CID 92656812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).