3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one

C21H26F3N3O2 — CID 78829276

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H26F3N3O2/c1-15-19(16(2)29-25-15)8-9-20(28)27-11-3-10-26(12-13-27)14-17-4-6-18(7-5-17)21(22,23)24/h4-7H,3,8-14H2,1-2H3
InChIKeyRZRRIZIINUEHEA-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.98
Rot. Bonds5

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 78829276) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID78829276
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H26F3N3O2/c1-15-19(16(2)29-25-15)8-9-20(28)27-11-3-10-26(12-13-27)14-17-4-6-18(7-5-17)21(22,23)24/h4-7H,3,8-14H2,1-2H3
InChIKeyRZRRIZIINUEHEA-UHFFFAOYSA-N
XLogP3.98
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78792622
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646606
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840338
4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78876375
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110646581
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 72878121
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone
CID 112806366
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 121069121
6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one
CID 86885100

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one (CID 78829276) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is RZRRIZIINUEHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-15-19(16(2)29-25-15)8-9-20(28)27-11-3-10-26(12-13-27)14-17-4-6-18(7-5-17)21(22,23)24/h4-7H,3,8-14H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 409.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 78829276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).