N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C17H18F4N4O2 — CID 138489812

IUPACN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCCN1CCC[C@@H]1CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C17H18F4N4O2/c1-2-25-7-3-4-11(25)9-22-15(26)12-6-5-10(8-13(12)18)14-23-16(27-24-14)17(19,20)21/h5-6,8,11H,2-4,7,9H2,1H3,(H,22,26)/t11-/m1/s1
InChIKeyHJKLDVYYCOTLKJ-LLVKDONJSA-N
MW386.35 g/mol
LogP3.11
Rot. Bonds5

About N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 138489812) has the molecular formula C17H18F4N4O2 and a molecular weight of 386.35 g/mol. Its IUPAC name is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID138489812
Molecular FormulaC17H18F4N4O2
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCCN1CCC[C@@H]1CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C17H18F4N4O2/c1-2-25-7-3-4-11(25)9-22-15(26)12-6-5-10(8-13(12)18)14-23-16(27-24-14)17(19,20)21/h5-6,8,11H,2-4,7,9H2,1H3,(H,22,26)/t11-/m1/s1
InChIKeyHJKLDVYYCOTLKJ-LLVKDONJSA-N
XLogP3.11
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 138489812) is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CCN1CCC[C@@H]1CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F.
What is the InChIKey of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is HJKLDVYYCOTLKJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18F4N4O2/c1-2-25-7-3-4-11(25)9-22-15(26)12-6-5-10(8-13(12)18)14-23-16(27-24-14)17(19,20)21/h5-6,8,11H,2-4,7,9H2,1H3,(H,22,26)/t11-/m1/s1.
What are the key properties of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 386.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 138489812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).