5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C16H19F3N4O — CID 2768449

IUPAC5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCN1CCCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIInChI=1S/C16H19F3N4O/c1-22-6-3-7-23(9-8-22)11-14-20-15(21-24-14)12-4-2-5-13(10-12)16(17,18)19/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyPQSJWVGENCUNJD-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.89
Rot. Bonds3

About 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 2768449) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID2768449
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCN1CCCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIInChI=1S/C16H19F3N4O/c1-22-6-3-7-23(9-8-22)11-14-20-15(21-24-14)12-4-2-5-13(10-12)16(17,18)19/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyPQSJWVGENCUNJD-UHFFFAOYSA-N
XLogP2.89
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 2768449) is 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CN1CCCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1.
What is the InChIKey of 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is PQSJWVGENCUNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-22-6-3-7-23(9-8-22)11-14-20-15(21-24-14)12-4-2-5-13(10-12)16(17,18)19/h2,4-5,10H,3,6-9,11H2,1H3.
What are the key properties of 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 340.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2768449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).