N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C16H14F4N4O2 — CID 139464893

IUPACN-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCC(C)C(C)(C#N)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C16H14F4N4O2/c1-8(2)15(3,7-21)23-13(25)9-4-5-10(11(17)6-9)12-22-14(26-24-12)16(18,19)20/h4-6,8H,1-3H3,(H,23,25)
InChIKeyZBFFGRJZQJZAMB-UHFFFAOYSA-N
MW370.31 g/mol
LogP3.56
Rot. Bonds4

About N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 139464893) has the molecular formula C16H14F4N4O2 and a molecular weight of 370.31 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID139464893
Molecular FormulaC16H14F4N4O2
Molecular Weight370.31 g/mol
Exact Mass370.11
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCC(C)C(C)(C#N)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C16H14F4N4O2/c1-8(2)15(3,7-21)23-13(25)9-4-5-10(11(17)6-9)12-22-14(26-24-12)16(18,19)20/h4-6,8H,1-3H3,(H,23,25)
InChIKeyZBFFGRJZQJZAMB-UHFFFAOYSA-N
XLogP3.56
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-phenyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464968
N-(1-bicyclo[1.1.1]pentanyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 146268611
3-fluoro-N-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464841
N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464900
3-fluoro-N-[(2,2,3,3-tetrafluorocyclobutyl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464825
[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
CID 145340161
N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N,2-dimethoxypropanamide
CID 135283747
N-[(2R)-2-cyano-3-methylbutan-2-yl]-3-iodobenzamide
CID 39963762
1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,2,4-triazin-3-yl)ethanone
CID 161131099
N-[(2R)-2-cyano-3-methylbutan-2-yl]-3-methoxybenzamide
CID 39963760
amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol
CID 161410790
N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine
CID 146521207

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 139464893) is N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CC(C)C(C)(C#N)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is ZBFFGRJZQJZAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O2/c1-8(2)15(3,7-21)23-13(25)9-4-5-10(11(17)6-9)12-22-14(26-24-12)16(18,19)20/h4-6,8H,1-3H3,(H,23,25).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 370.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 139464893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).