N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide

C21H26F3N3O2 — CID 21361558

IUPACN-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide
SMILESCC1(C)CCCC1CNC(=O)c1ccc(-c2nc(CCCC(F)(F)F)no2)cc1
InChIInChI=1S/C21H26F3N3O2/c1-20(2)11-3-5-16(20)13-25-18(28)14-7-9-15(10-8-14)19-26-17(27-29-19)6-4-12-21(22,23)24/h7-10,16H,3-6,11-13H2,1-2H3,(H,25,28)
InChIKeyCVXWWGKVMPQPQH-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.18
Rot. Bonds7

About N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide

N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide (PubChem CID 21361558) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide
PubChem CID21361558
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC NameN-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide
SMILESCC1(C)CCCC1CNC(=O)c1ccc(-c2nc(CCCC(F)(F)F)no2)cc1
InChIInChI=1S/C21H26F3N3O2/c1-20(2)11-3-5-16(20)13-25-18(28)14-7-9-15(10-8-14)19-26-17(27-29-19)6-4-12-21(22,23)24/h7-10,16H,3-6,11-13H2,1-2H3,(H,25,28)
InChIKeyCVXWWGKVMPQPQH-UHFFFAOYSA-N
XLogP5.18
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide?
The IUPAC name of N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide (CID 21361558) is N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide.
What is the SMILES notation for N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide?
The canonical SMILES for N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide is CC1(C)CCCC1CNC(=O)c1ccc(-c2nc(CCCC(F)(F)F)no2)cc1.
What is the InChIKey of N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide?
The InChIKey is CVXWWGKVMPQPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-20(2)11-3-5-16(20)13-25-18(28)14-7-9-15(10-8-14)19-26-17(27-29-19)6-4-12-21(22,23)24/h7-10,16H,3-6,11-13H2,1-2H3,(H,25,28).
What are the key properties of N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide?
N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide has a molecular weight of 409.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylcyclopentyl)methyl]-4-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]benzamide is sourced from PubChem (CID 21361558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).