N-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide

C25H26FN3O5 — CID 141332482

IUPACN-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)C2CC2)cc1)c1nc(C(O)[C@H](C)NC(=O)c2ccccc2F)no1
InChIInChI=1S/C25H26FN3O5/c1-3-20(33-17-12-10-16(11-13-17)22(31)15-8-9-15)25-28-23(29-34-25)21(30)14(2)27-24(32)18-6-4-5-7-19(18)26/h4-7,10-15,20-21,30H,3,8-9H2,1-2H3,(H,27,32)/t14-,20+,21?/m0/s1
InChIKeyPTDQFPNIVFZREK-FQXNVOHASA-N
MW467.50 g/mol
LogP4.18
Rot. Bonds10

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

N-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide (PubChem CID 141332482) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide
PubChem CID141332482
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC NameN-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)C2CC2)cc1)c1nc(C(O)[C@H](C)NC(=O)c2ccccc2F)no1
InChIInChI=1S/C25H26FN3O5/c1-3-20(33-17-12-10-16(11-13-17)22(31)15-8-9-15)25-28-23(29-34-25)21(30)14(2)27-24(32)18-6-4-5-7-19(18)26/h4-7,10-15,20-21,30H,3,8-9H2,1-2H3,(H,27,32)/t14-,20+,21?/m0/s1
InChIKeyPTDQFPNIVFZREK-FQXNVOHASA-N
XLogP4.18
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Firuglipel
CID 56959560
3-(4-((5-(3,5-Difluorophenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 44316568
3-(4-((5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 11704026
2-Isopropoxy-3-(4-((5-phenyl-1,2,4-oxadiazol-3-yl)methoxy)phenyl)propanoic acid
CID 44316347
3-(4-((5-(3-Fluorophenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 44316348
2-Isopropoxy-3-(4-((5-m-tolyl-1,2,4-oxadiazol-3-yl)methoxy)phenyl)propanoic acid
CID 44316506
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 127046640
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 127047778
2-[4-[[[4-[5-(Methoxymethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 44446274
5-[3-Methyl-4-(2-methylene-1-oxopropyl)phenoxymethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazol
CID 45484207
1-(3-Fluorobenzoyl)-3-{5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-YL}piperidine
CID 91907928
N-(propan-2-yl)-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]phenoxy}acetamide
CID 25238336

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide (CID 141332482) is N-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide is CC[C@@H](Oc1ccc(C(=O)C2CC2)cc1)c1nc(C(O)[C@H](C)NC(=O)c2ccccc2F)no1.
What is the InChIKey of N-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide?
The InChIKey is PTDQFPNIVFZREK-FQXNVOHASA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-3-20(33-17-12-10-16(11-13-17)22(31)15-8-9-15)25-28-23(29-34-25)21(30)14(2)27-24(32)18-6-4-5-7-19(18)26/h4-7,10-15,20-21,30H,3,8-9H2,1-2H3,(H,27,32)/t14-,20+,21?/m0/s1.
What are the key properties of N-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide has a molecular weight of 467.50 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-1-hydroxypropan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 141332482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).