4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide

C26H26FN3O6 — CID 71493288

IUPAC4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)C2CC2)cc1)c1nc(-c2ccc(C(=O)N[C@@H]3COC[C@H]3O)c(F)c2)no1
InChIInChI=1S/C26H26FN3O6/c1-2-22(35-17-8-5-15(6-9-17)23(32)14-3-4-14)26-29-24(30-36-26)16-7-10-18(19(27)11-16)25(33)28-20-12-34-13-21(20)31/h5-11,14,20-22,31H,2-4,12-13H2,1H3,(H,28,33)/t20-,21-,22-/m1/s1
InChIKeyLQOMJHATRVKHIA-YPAWHYETSA-N
MW495.51 g/mol
LogP3.49
Rot. Bonds9

About 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide

4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide (PubChem CID 71493288) has the molecular formula C26H26FN3O6 and a molecular weight of 495.51 g/mol. Its IUPAC name is 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide
PubChem CID71493288
Molecular FormulaC26H26FN3O6
Molecular Weight495.51 g/mol
Exact Mass495.18
IUPAC Name4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)C2CC2)cc1)c1nc(-c2ccc(C(=O)N[C@@H]3COC[C@H]3O)c(F)c2)no1
InChIInChI=1S/C26H26FN3O6/c1-2-22(35-17-8-5-15(6-9-17)23(32)14-3-4-14)26-29-24(30-36-26)16-7-10-18(19(27)11-16)25(33)28-20-12-34-13-21(20)31/h5-11,14,20-22,31H,2-4,12-13H2,1H3,(H,28,33)/t20-,21-,22-/m1/s1
InChIKeyLQOMJHATRVKHIA-YPAWHYETSA-N
XLogP3.49
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide?
The IUPAC name of 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide (CID 71493288) is 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide.
What is the SMILES notation for 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide?
The canonical SMILES for 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide is CC[C@@H](Oc1ccc(C(=O)C2CC2)cc1)c1nc(-c2ccc(C(=O)N[C@@H]3COC[C@H]3O)c(F)c2)no1.
What is the InChIKey of 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide?
The InChIKey is LQOMJHATRVKHIA-YPAWHYETSA-N. The full InChI is InChI=1S/C26H26FN3O6/c1-2-22(35-17-8-5-15(6-9-17)23(32)14-3-4-14)26-29-24(30-36-26)16-7-10-18(19(27)11-16)25(33)28-20-12-34-13-21(20)31/h5-11,14,20-22,31H,2-4,12-13H2,1H3,(H,28,33)/t20-,21-,22-/m1/s1.
What are the key properties of 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide?
4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide has a molecular weight of 495.51 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(3R,4S)-4-hydroxyoxolan-3-yl]benzamide is sourced from PubChem (CID 71493288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).