N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide

C17H12ClF2N3O2 — CID 95782686

IUPACN-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide
SMILESC[C@H](NC(=O)c1cc(F)ccc1F)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H12ClF2N3O2/c1-9(21-16(24)13-8-12(19)6-7-14(13)20)17-22-15(23-25-17)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,21,24)/t9-/m0/s1
InChIKeyATOZLGWJMSSXMB-VIFPVBQESA-N
MW363.75 g/mol
LogP4.16
Rot. Bonds4

About N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide

N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide (PubChem CID 95782686) has the molecular formula C17H12ClF2N3O2 and a molecular weight of 363.75 g/mol. Its IUPAC name is N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide
PubChem CID95782686
Molecular FormulaC17H12ClF2N3O2
Molecular Weight363.75 g/mol
Exact Mass363.06
IUPAC NameN-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide
SMILESC[C@H](NC(=O)c1cc(F)ccc1F)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H12ClF2N3O2/c1-9(21-16(24)13-8-12(19)6-7-14(13)20)17-22-15(23-25-17)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,21,24)/t9-/m0/s1
InChIKeyATOZLGWJMSSXMB-VIFPVBQESA-N
XLogP4.16
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylbenzamide
CID 95141288
5-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(tetrazol-1-yl)benzamide
CID 49179154
2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide
CID 49179767
2-(2,4-dichlorophenyl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 49179679
4-fluoro-N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101349
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 6459013
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,5-dimethoxybenzamide
CID 49179701
N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,5-dimethoxybenzamide
CID 52513103
N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 52507006
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methoxybenzamide
CID 17101518
tert-butyl N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 90414461
1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea
CID 49261280

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide?
The IUPAC name of N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide (CID 95782686) is N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide is C[C@H](NC(=O)c1cc(F)ccc1F)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide?
The InChIKey is ATOZLGWJMSSXMB-VIFPVBQESA-N. The full InChI is InChI=1S/C17H12ClF2N3O2/c1-9(21-16(24)13-8-12(19)6-7-14(13)20)17-22-15(23-25-17)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,21,24)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide?
N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide has a molecular weight of 363.75 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide is sourced from PubChem (CID 95782686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).