4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

C20H23F3N2O3 — CID 66906162

IUPAC4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESFC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1COC1CCCNCC1
InChIInChI=1S/C20H23F3N2O3/c21-20(22,23)27-17-6-2-1-5-15(17)18-16(19(28-25-18)13-7-8-13)12-26-14-4-3-10-24-11-9-14/h1-2,5-6,13-14,24H,3-4,7-12H2
InChIKeyRIQGCEUCEOXTEW-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.78
Rot. Bonds6

About 4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 66906162) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
PubChem CID66906162
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESFC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1COC1CCCNCC1
InChIInChI=1S/C20H23F3N2O3/c21-20(22,23)27-17-6-2-1-5-15(17)18-16(19(28-25-18)13-7-8-13)12-26-14-4-3-10-24-11-9-14/h1-2,5-6,13-14,24H,3-4,7-12H2
InChIKeyRIQGCEUCEOXTEW-UHFFFAOYSA-N
XLogP4.78
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 66906162) is 4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1COC1CCCNCC1.
What is the InChIKey of 4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The InChIKey is RIQGCEUCEOXTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c21-20(22,23)27-17-6-2-1-5-15(17)18-16(19(28-25-18)13-7-8-13)12-26-14-4-3-10-24-11-9-14/h1-2,5-6,13-14,24H,3-4,7-12H2.
What are the key properties of 4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 396.41 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 66906162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).