5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C16H18F3N3O — CID 6485769

IUPAC5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(CN3CCCCCC3)n2)cc1
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)13-7-5-12(6-8-13)15-20-14(23-21-15)11-22-9-3-1-2-4-10-22/h5-8H,1-4,9-11H2
InChIKeySGVQXXMMPKTTIE-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.13
Rot. Bonds3

About 5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 6485769) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID6485769
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(CN3CCCCCC3)n2)cc1
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)13-7-5-12(6-8-13)15-20-14(23-21-15)11-22-9-3-1-2-4-10-22/h5-8H,1-4,9-11H2
InChIKeySGVQXXMMPKTTIE-UHFFFAOYSA-N
XLogP4.13
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32741986
(2R,6S)-2,6-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 25310094
5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 155948405
5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 47089231
5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 96530205
4-[[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]morpholine
CID 6486002
3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 27122901
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32655601
2-methyl-N-[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]propanamide
CID 55739060
5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 86936879
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 38157549
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 43933379

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 6485769) is 5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2noc(CN3CCCCCC3)n2)cc1.
What is the InChIKey of 5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is SGVQXXMMPKTTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O/c17-16(18,19)13-7-5-12(6-8-13)15-20-14(23-21-15)11-22-9-3-1-2-4-10-22/h5-8H,1-4,9-11H2.
What are the key properties of 5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 325.33 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 6485769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).