N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide

C21H27FN2O4 — CID 75366930

IUPACN-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide
SMILESCC(C)(C)c1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)c3cccc(F)c3)O2)no1
InChIInChI=1S/C21H27FN2O4/c1-21(2,3)19-11-15(24-28-19)10-16-7-8-17(25)18(27-16)12-23-20(26)13-5-4-6-14(22)9-13/h4-6,9,11,16-18,25H,7-8,10,12H2,1-3H3,(H,23,26)/t16-,17-,18+/m0/s1
InChIKeyNPIBGWOAAHPDRZ-OKZBNKHCSA-N
MW390.46 g/mol
LogP2.99
Rot. Bonds5

About N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide

N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide (PubChem CID 75366930) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide
PubChem CID75366930
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC NameN-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide
SMILESCC(C)(C)c1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)c3cccc(F)c3)O2)no1
InChIInChI=1S/C21H27FN2O4/c1-21(2,3)19-11-15(24-28-19)10-16-7-8-17(25)18(27-16)12-23-20(26)13-5-4-6-14(22)9-13/h4-6,9,11,16-18,25H,7-8,10,12H2,1-3H3,(H,23,26)/t16-,17-,18+/m0/s1
InChIKeyNPIBGWOAAHPDRZ-OKZBNKHCSA-N
XLogP2.99
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide (CID 75366930) is N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide is CC(C)(C)c1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)c3cccc(F)c3)O2)no1.
What is the InChIKey of N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide?
The InChIKey is NPIBGWOAAHPDRZ-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-21(2,3)19-11-15(24-28-19)10-16-7-8-17(25)18(27-16)12-23-20(26)13-5-4-6-14(22)9-13/h4-6,9,11,16-18,25H,7-8,10,12H2,1-3H3,(H,23,26)/t16-,17-,18+/m0/s1.
What are the key properties of N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide?
N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide has a molecular weight of 390.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 75366930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).