3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one

C23H27F3N6O2 — CID 59472585

IUPAC3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one
SMILESCOc1cc(-c2cn(C3CCC(C)(C)CN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H27F3N6O2/c1-15-10-30(14-27-15)18-6-5-16(9-20(18)34-4)17-11-32(29-28-17)19-7-8-22(2,3)12-31(21(19)33)13-23(24,25)26/h5-6,9-11,14,19H,7-8,12-13H2,1-4H3
InChIKeySTKQKDZPUFUQPR-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.20
Rot. Bonds5

About 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one

3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one (PubChem CID 59472585) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one.

Molecular Properties

Compound Name3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one
PubChem CID59472585
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Name3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one
SMILESCOc1cc(-c2cn(C3CCC(C)(C)CN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H27F3N6O2/c1-15-10-30(14-27-15)18-6-5-16(9-20(18)34-4)17-11-32(29-28-17)19-7-8-22(2,3)12-31(21(19)33)13-23(24,25)26/h5-6,9-11,14,19H,7-8,12-13H2,1-4H3
InChIKeySTKQKDZPUFUQPR-UHFFFAOYSA-N
XLogP4.20
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one?
The IUPAC name of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one (CID 59472585) is 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one.
What is the SMILES notation for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one?
The canonical SMILES for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one is COc1cc(-c2cn(C3CCC(C)(C)CN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one?
The InChIKey is STKQKDZPUFUQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c1-15-10-30(14-27-15)18-6-5-16(9-20(18)34-4)17-11-32(29-28-17)19-7-8-22(2,3)12-31(21(19)33)13-23(24,25)26/h5-6,9-11,14,19H,7-8,12-13H2,1-4H3.
What are the key properties of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one?
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one has a molecular weight of 476.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one is sourced from PubChem (CID 59472585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).