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

C21H30F2N2O4 — CID 58563829

IUPAC2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2C[C@@H](O)CCN2C(=O)C2CCC(F)(F)CC2)no1
InChIInChI=1S/C21H30F2N2O4/c1-20(2,3)18-11-14(24-29-18)10-17(27)16-12-15(26)6-9-25(16)19(28)13-4-7-21(22,23)8-5-13/h11,13,15-16,26H,4-10,12H2,1-3H3/t15-,16-/m0/s1
InChIKeyNFNMOCUYCYZTIR-HOTGVXAUSA-N
MW412.48 g/mol
LogP3.26
Rot. Bonds4

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

2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone (PubChem CID 58563829) has the molecular formula C21H30F2N2O4 and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone.

Molecular Properties

Compound Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone
PubChem CID58563829
Molecular FormulaC21H30F2N2O4
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2C[C@@H](O)CCN2C(=O)C2CCC(F)(F)CC2)no1
InChIInChI=1S/C21H30F2N2O4/c1-20(2,3)18-11-14(24-29-18)10-17(27)16-12-15(26)6-9-25(16)19(28)13-4-7-21(22,23)8-5-13/h11,13,15-16,26H,4-10,12H2,1-3H3/t15-,16-/m0/s1
InChIKeyNFNMOCUYCYZTIR-HOTGVXAUSA-N
XLogP3.26
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
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-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone?
The IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone (CID 58563829) is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone.
What is the SMILES notation for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone?
The canonical SMILES for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone is CC(C)(C)c1cc(CC(=O)[C@@H]2C[C@@H](O)CCN2C(=O)C2CCC(F)(F)CC2)no1.
What is the InChIKey of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone?
The InChIKey is NFNMOCUYCYZTIR-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H30F2N2O4/c1-20(2,3)18-11-14(24-29-18)10-17(27)16-12-15(26)6-9-25(16)19(28)13-4-7-21(22,23)8-5-13/h11,13,15-16,26H,4-10,12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone?
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone has a molecular weight of 412.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 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-[(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypiperidin-2-yl]ethanone is sourced from PubChem (CID 58563829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).