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

C17H12F4N4O3 — CID 122581714

IUPAC4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESO=C(N[C@@H](CO)c1nc(-c2ccc(C(F)(F)F)cn2)no1)c1ccc(F)cc1
InChIInChI=1S/C17H12F4N4O3/c18-11-4-1-9(2-5-11)15(27)23-13(8-26)16-24-14(25-28-16)12-6-3-10(7-22-12)17(19,20)21/h1-7,13,26H,8H2,(H,23,27)/t13-/m0/s1
InChIKeyTVBCQRRRXCHDMA-ZDUSSCGKSA-N
MW396.30 g/mol
LogP2.75
Rot. Bonds5

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

4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 122581714) has the molecular formula C17H12F4N4O3 and a molecular weight of 396.30 g/mol. Its IUPAC name is 4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
PubChem CID122581714
Molecular FormulaC17H12F4N4O3
Molecular Weight396.30 g/mol
Exact Mass396.08
IUPAC Name4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESO=C(N[C@@H](CO)c1nc(-c2ccc(C(F)(F)F)cn2)no1)c1ccc(F)cc1
InChIInChI=1S/C17H12F4N4O3/c18-11-4-1-9(2-5-11)15(27)23-13(8-26)16-24-14(25-28-16)12-6-3-10(7-22-12)17(19,20)21/h1-7,13,26H,8H2,(H,23,27)/t13-/m0/s1
InChIKeyTVBCQRRRXCHDMA-ZDUSSCGKSA-N
XLogP2.75
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 134205371
4-fluoro-N-[(1S)-2-hydroxy-1-[3-[6-(trifluoromethyl)-3H-inden-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 148796937
N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide
CID 134228377
5-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyridine-2-carboxamide
CID 134327134
4-fluoro-N-[1-[3-(5-fluoro-1H-indol-2-yl)-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]benzamide
CID 137313447
4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 137313432
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
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-fluoro-N-(2-hydroxyethyl)benzamide;3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 145159463
4-tert-butyl-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]benzamide
CID 95384523
4-fluoro-N-[2-hydroxy-1-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205430

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide (CID 122581714) is 4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide is O=C(N[C@@H](CO)c1nc(-c2ccc(C(F)(F)F)cn2)no1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The InChIKey is TVBCQRRRXCHDMA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H12F4N4O3/c18-11-4-1-9(2-5-11)15(27)23-13(8-26)16-24-14(25-28-16)12-6-3-10(7-22-12)17(19,20)21/h1-7,13,26H,8H2,(H,23,27)/t13-/m0/s1.
What are the key properties of 4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 396.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 122581714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).