N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide

C21H27FN2O4 — CID 75536243

IUPACN-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O
InChIInChI=1S/C21H27FN2O4/c1-21(2,3)20(26)23-12-19-17(25)9-8-16(27-19)10-15-11-18(28-24-15)13-4-6-14(22)7-5-13/h4-7,11,16-17,19,25H,8-10,12H2,1-3H3,(H,23,26)/t16-,17-,19+/m0/s1
InChIKeySWVKHGULBRBJNN-JENIJYKNSA-N
MW390.46 g/mol
LogP3.09
Rot. Bonds5

About N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide

N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 75536243) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide
PubChem CID75536243
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC NameN-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O
InChIInChI=1S/C21H27FN2O4/c1-21(2,3)20(26)23-12-19-17(25)9-8-16(27-19)10-15-11-18(28-24-15)13-4-6-14(22)7-5-13/h4-7,11,16-17,19,25H,8-10,12H2,1-3H3,(H,23,26)/t16-,17-,19+/m0/s1
InChIKeySWVKHGULBRBJNN-JENIJYKNSA-N
XLogP3.09
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 ≤ 53.09
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-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide (CID 75536243) is N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is SWVKHGULBRBJNN-JENIJYKNSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-21(2,3)20(26)23-12-19-17(25)9-8-16(27-19)10-15-11-18(28-24-15)13-4-6-14(22)7-5-13/h4-7,11,16-17,19,25H,8-10,12H2,1-3H3,(H,23,26)/t16-,17-,19+/m0/s1.
What are the key properties of N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide?
N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 390.46 g/mol, XLogP of 3.09, 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-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 75536243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).