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

C22H29FN2O4 — CID 75536239

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

N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide (PubChem CID 75536239) has the molecular formula C22H29FN2O4 and a molecular weight of 404.48 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]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide
• PubChem CID: 75536239
• Molecular Formula: C22H29FN2O4
• Molecular Weight: 404.48 g/mol
• Exact Mass: 404.21
• IUPAC Name: N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O
• InChI: InChI=1S/C22H29FN2O4/c1-22(2,3)12-21(27)24-13-20-18(26)9-8-17(28-20)10-16-11-19(29-25-16)14-4-6-15(23)7-5-14/h4-7,11,17-18,20,26H,8-10,12-13H2,1-3H3,(H,24,27)/t17-,18-,20+/m0/s1
• InChIKey: SXDHVAWCRYBDJK-CMKODMSKSA-N
• XLogP: 3.48
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.48
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-3,3-dimethylbutanamide?

The IUPAC name of N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide (CID 75536239) is N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide.

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]-3,3-dimethylbutanamide?

The canonical SMILES for N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=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]-3,3-dimethylbutanamide?

The InChIKey is SXDHVAWCRYBDJK-CMKODMSKSA-N. The full InChI is InChI=1S/C22H29FN2O4/c1-22(2,3)12-21(27)24-13-20-18(26)9-8-17(28-20)10-16-11-19(29-25-16)14-4-6-15(23)7-5-14/h4-7,11,17-18,20,26H,8-10,12-13H2,1-3H3,(H,24,27)/t17-,18-,20+/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]-3,3-dimethylbutanamide?

N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide has a molecular weight of 404.48 g/mol, XLogP of 3.48, 6 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 75536239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).