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

C22H29FN2O4 — CID 75366941

IUPAC2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide
SMILESCCC(CC)C(=O)NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O
InChIInChI=1S/C22H29FN2O4/c1-3-14(4-2)22(27)24-13-21-19(26)10-9-18(28-21)11-17-12-20(29-25-17)15-5-7-16(23)8-6-15/h5-8,12,14,18-19,21,26H,3-4,9-11,13H2,1-2H3,(H,24,27)/t18-,19-,21+/m0/s1
InChIKeyYOHRUPXXWTVPOL-IRFCIJBXSA-N
MW404.48 g/mol
LogP3.48
Rot. Bonds8

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

2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide (PubChem CID 75366941) has the molecular formula C22H29FN2O4 and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide
PubChem CID75366941
Molecular FormulaC22H29FN2O4
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide
SMILESCCC(CC)C(=O)NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O
InChIInChI=1S/C22H29FN2O4/c1-3-14(4-2)22(27)24-13-21-19(26)10-9-18(28-21)11-17-12-20(29-25-17)15-5-7-16(23)8-6-15/h5-8,12,14,18-19,21,26H,3-4,9-11,13H2,1-2H3,(H,24,27)/t18-,19-,21+/m0/s1
InChIKeyYOHRUPXXWTVPOL-IRFCIJBXSA-N
XLogP3.48
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide?
The IUPAC name of 2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide (CID 75366941) is 2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide?
The canonical SMILES for 2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide is CCC(CC)C(=O)NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O.
What is the InChIKey of 2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide?
The InChIKey is YOHRUPXXWTVPOL-IRFCIJBXSA-N. The full InChI is InChI=1S/C22H29FN2O4/c1-3-14(4-2)22(27)24-13-21-19(26)10-9-18(28-21)11-17-12-20(29-25-17)15-5-7-16(23)8-6-15/h5-8,12,14,18-19,21,26H,3-4,9-11,13H2,1-2H3,(H,24,27)/t18-,19-,21+/m0/s1.
What are the key properties of 2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide?
2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide has a molecular weight of 404.48 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]butanamide is sourced from PubChem (CID 75366941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).