3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide

C18H13F4N3O4 — CID 122581882

IUPAC3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESO=C(N[C@@H](CO)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)c1cccc(F)c1
InChIInChI=1S/C18H13F4N3O4/c19-12-3-1-2-11(8-12)16(27)23-14(9-26)17-24-15(25-29-17)10-4-6-13(7-5-10)28-18(20,21)22/h1-8,14,26H,9H2,(H,23,27)/t14-/m0/s1
InChIKeySKIXWRHULWHVPM-AWEZNQCLSA-N
MW411.31 g/mol
LogP3.24
Rot. Bonds6

About 3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide

3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 122581882) has the molecular formula C18H13F4N3O4 and a molecular weight of 411.31 g/mol. Its IUPAC name is 3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
PubChem CID122581882
Molecular FormulaC18H13F4N3O4
Molecular Weight411.31 g/mol
Exact Mass411.08
IUPAC Name3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESO=C(N[C@@H](CO)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)c1cccc(F)c1
InChIInChI=1S/C18H13F4N3O4/c19-12-3-1-2-11(8-12)16(27)23-14(9-26)17-24-15(25-29-17)10-4-6-13(7-5-10)28-18(20,21)22/h1-8,14,26H,9H2,(H,23,27)/t14-/m0/s1
InChIKeySKIXWRHULWHVPM-AWEZNQCLSA-N
XLogP3.24
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 53.24
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
N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide
CID 134228377
(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 145159612
N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 167046726
N-[(1S)-1-[3-[4-(fluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]benzamide
CID 122581601
N-[(1S)-1-[3-(4-acetylphenyl)-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]benzamide
CID 122581632
4-[5-[1-[(4-fluorobenzoyl)amino]-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-N-(3-methoxypropyl)benzamide
CID 134327180
N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-4-(trifluoromethoxy)benzamide
CID 51133659
6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634209
4-fluoro-N-[2-hydroxy-1-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205430
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(trifluoromethoxy)benzamide
CID 110001668
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide (CID 122581882) is 3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide is O=C(N[C@@H](CO)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The InChIKey is SKIXWRHULWHVPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H13F4N3O4/c19-12-3-1-2-11(8-12)16(27)23-14(9-26)17-24-15(25-29-17)10-4-6-13(7-5-10)28-18(20,21)22/h1-8,14,26H,9H2,(H,23,27)/t14-/m0/s1.
What are the key properties of 3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 411.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 122581882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).