2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide

C17H21F3N4O2 — CID 47077582

IUPAC2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)CCc1noc(CNc2ccccc2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C17H21F3N4O2/c1-11(2)7-8-14-23-15(26-24-14)9-21-13-6-4-3-5-12(13)16(25)22-10-17(18,19)20/h3-6,11,21H,7-10H2,1-2H3,(H,22,25)
InChIKeyMXNDHOODOMMPFQ-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.56
Rot. Bonds8

About 2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide

2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 47077582) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID47077582
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)CCc1noc(CNc2ccccc2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C17H21F3N4O2/c1-11(2)7-8-14-23-15(26-24-14)9-21-13-6-4-3-5-12(13)16(25)22-10-17(18,19)20/h3-6,11,21H,7-10H2,1-2H3,(H,22,25)
InChIKeyMXNDHOODOMMPFQ-UHFFFAOYSA-N
XLogP3.56
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide (CID 47077582) is 2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide is CC(C)CCc1noc(CNc2ccccc2C(=O)NCC(F)(F)F)n1.
What is the InChIKey of 2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is MXNDHOODOMMPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-11(2)7-8-14-23-15(26-24-14)9-21-13-6-4-3-5-12(13)16(25)22-10-17(18,19)20/h3-6,11,21H,7-10H2,1-2H3,(H,22,25).
What are the key properties of 2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide?
2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 370.38 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 47077582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).