2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone

C20H28F2N2O4 — CID 58563760

IUPAC2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)C2COCCN2C(=O)C2CCC(F)(F)CC2)no1
InChIInChI=1S/C20H28F2N2O4/c1-19(2,3)17-11-14(23-28-17)10-16(25)15-12-27-9-8-24(15)18(26)13-4-6-20(21,22)7-5-13/h11,13,15H,4-10,12H2,1-3H3
InChIKeyPADBHNBJONMVNQ-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.14
Rot. Bonds4

About 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone

2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone (PubChem CID 58563760) has the molecular formula C20H28F2N2O4 and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone.

Molecular Properties

Compound Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone
PubChem CID58563760
Molecular FormulaC20H28F2N2O4
Molecular Weight398.45 g/mol
Exact Mass398.20
IUPAC Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)C2COCCN2C(=O)C2CCC(F)(F)CC2)no1
InChIInChI=1S/C20H28F2N2O4/c1-19(2,3)17-11-14(23-28-17)10-16(25)15-12-27-9-8-24(15)18(26)13-4-6-20(21,22)7-5-13/h11,13,15H,4-10,12H2,1-3H3
InChIKeyPADBHNBJONMVNQ-UHFFFAOYSA-N
XLogP3.14
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone?
The IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone (CID 58563760) is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone.
What is the SMILES notation for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone?
The canonical SMILES for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone is CC(C)(C)c1cc(CC(=O)C2COCCN2C(=O)C2CCC(F)(F)CC2)no1.
What is the InChIKey of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone?
The InChIKey is PADBHNBJONMVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O4/c1-19(2,3)17-11-14(23-28-17)10-16(25)15-12-27-9-8-24(15)18(26)13-4-6-20(21,22)7-5-13/h11,13,15H,4-10,12H2,1-3H3.
What are the key properties of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone?
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone has a molecular weight of 398.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(4,4-difluorocyclohexanecarbonyl)morpholin-3-yl]ethanone is sourced from PubChem (CID 58563760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).