4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide

C21H14F4N4O4 — CID 134205355

IUPAC4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESO=C(NC(CO)c1nc(-c2ccc3c(C(=O)C(F)(F)F)c[nH]c3c2)no1)c1ccc(F)cc1
InChIInChI=1S/C21H14F4N4O4/c22-12-4-1-10(2-5-12)19(32)27-16(9-30)20-28-18(29-33-20)11-3-6-13-14(8-26-15(13)7-11)17(31)21(23,24)25/h1-8,16,26,30H,9H2,(H,27,32)
InChIKeyQJRRHUICFNCCLP-UHFFFAOYSA-N
MW462.36 g/mol
LogP3.57
Rot. Bonds6

About 4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide

4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 134205355) has the molecular formula C21H14F4N4O4 and a molecular weight of 462.36 g/mol. Its IUPAC name is 4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
PubChem CID134205355
Molecular FormulaC21H14F4N4O4
Molecular Weight462.36 g/mol
Exact Mass462.10
IUPAC Name4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESO=C(NC(CO)c1nc(-c2ccc3c(C(=O)C(F)(F)F)c[nH]c3c2)no1)c1ccc(F)cc1
InChIInChI=1S/C21H14F4N4O4/c22-12-4-1-10(2-5-12)19(32)27-16(9-30)20-28-18(29-33-20)11-3-6-13-14(8-26-15(13)7-11)17(31)21(23,24)25/h1-8,16,26,30H,9H2,(H,27,32)
InChIKeyQJRRHUICFNCCLP-UHFFFAOYSA-N
XLogP3.57
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide
CID 134228377
4-fluoro-N-[(1S)-2-hydroxy-1-[3-(5-methoxy-1H-indol-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 137026771
4-[5-[1-[(4-fluorobenzoyl)amino]-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-N-(3-methoxypropyl)benzamide
CID 134327180
4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 122581714
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-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-[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-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-acetylphenyl)-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]benzamide
CID 122581632

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The IUPAC name of 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) is 4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide is O=C(NC(CO)c1nc(-c2ccc3c(C(=O)C(F)(F)F)c[nH]c3c2)no1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The InChIKey is QJRRHUICFNCCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O4/c22-12-4-1-10(2-5-12)19(32)27-16(9-30)20-28-18(29-33-20)11-3-6-13-14(8-26-15(13)7-11)17(31)21(23,24)25/h1-8,16,26,30H,9H2,(H,27,32).
What are the key properties of 4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 462.36 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-hydroxy-1-[3-[3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 134205355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).