N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide

C19H16F3N3O4 — CID 134228377

IUPACN-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide
SMILESCC(F)(F)Oc1ccc(-c2noc([C@H](CO)NC(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H16F3N3O4/c1-19(21,22)28-14-8-4-11(5-9-14)16-24-18(29-25-16)15(10-26)23-17(27)12-2-6-13(20)7-3-12/h2-9,15,26H,10H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyLYOHIJJRQKTXBS-HNNXBMFYSA-N
MW407.35 g/mol
LogP3.33
Rot. Bonds7

About N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide

N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide (PubChem CID 134228377) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide
PubChem CID134228377
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC NameN-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide
SMILESCC(F)(F)Oc1ccc(-c2noc([C@H](CO)NC(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H16F3N3O4/c1-19(21,22)28-14-8-4-11(5-9-14)16-24-18(29-25-16)15(10-26)23-17(27)12-2-6-13(20)7-3-12/h2-9,15,26H,10H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyLYOHIJJRQKTXBS-HNNXBMFYSA-N
XLogP3.33
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205298
3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 122581882
4-[5-[1-[(4-fluorobenzoyl)amino]-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-N-(3-methoxypropyl)benzamide
CID 134327180
4-tert-butyl-N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]benzamide
CID 95384522
4-tert-butyl-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]benzamide
CID 95384523
4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide
CID 134228218
(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 145159612
4-fluoro-N-[2-hydroxy-1-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205430
4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 122581714
N-[(1S)-1-[3-(4-acetylphenyl)-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]benzamide
CID 122581632
4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205355
N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 167046726

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide?
The IUPAC name of N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide (CID 134228377) is N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide?
The canonical SMILES for N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide is CC(F)(F)Oc1ccc(-c2noc([C@H](CO)NC(=O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide?
The InChIKey is LYOHIJJRQKTXBS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-19(21,22)28-14-8-4-11(5-9-14)16-24-18(29-25-16)15(10-26)23-17(27)12-2-6-13(20)7-3-12/h2-9,15,26H,10H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide?
N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide has a molecular weight of 407.35 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide is sourced from PubChem (CID 134228377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).