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

C21H30F2N2O3 — CID 58563773

IUPAC2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)C2CCC(F)(F)CC2)on1
InChIInChI=1S/C21H30F2N2O3/c1-20(2,3)18-13-15(28-24-18)12-17(26)16-6-4-5-11-25(16)19(27)14-7-9-21(22,23)10-8-14/h13-14,16H,4-12H2,1-3H3/t16-/m0/s1
InChIKeyZYGVPPDXJMRHDP-INIZCTEOSA-N
MW396.48 g/mol
LogP4.29
Rot. Bonds4

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

2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone (PubChem CID 58563773) has the molecular formula C21H30F2N2O3 and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone.

Molecular Properties

Compound Name2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone
PubChem CID58563773
Molecular FormulaC21H30F2N2O3
Molecular Weight396.48 g/mol
Exact Mass396.22
IUPAC Name2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)C2CCC(F)(F)CC2)on1
InChIInChI=1S/C21H30F2N2O3/c1-20(2,3)18-13-15(28-24-18)12-17(26)16-6-4-5-11-25(16)19(27)14-7-9-21(22,23)10-8-14/h13-14,16H,4-12H2,1-3H3/t16-/m0/s1
InChIKeyZYGVPPDXJMRHDP-INIZCTEOSA-N
XLogP4.29
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone?
The IUPAC name of 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone (CID 58563773) is 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone.
What is the SMILES notation for 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone?
The canonical SMILES for 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone is CC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)C2CCC(F)(F)CC2)on1.
What is the InChIKey of 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone?
The InChIKey is ZYGVPPDXJMRHDP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30F2N2O3/c1-20(2,3)18-13-15(28-24-18)12-17(26)16-6-4-5-11-25(16)19(27)14-7-9-21(22,23)10-8-14/h13-14,16H,4-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone?
2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone has a molecular weight of 396.48 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[(2S)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-2-yl]ethanone is sourced from PubChem (CID 58563773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).