[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid

C25H23FN4O3 — CID 68663450

IUPAC[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid
SMILESO=C(O)N(CCCc1ccccc1)c1cc(-c2nnc(CCc3cccc(F)c3)o2)ccn1
InChIInChI=1S/C25H23FN4O3/c26-21-10-4-8-19(16-21)11-12-23-28-29-24(33-23)20-13-14-27-22(17-20)30(25(31)32)15-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,13-14,16-17H,5,9,11-12,15H2,(H,31,32)
InChIKeyXMABJLWPJNAQQC-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.17
Rot. Bonds9

About [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid

[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid (PubChem CID 68663450) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid.

Molecular Properties

Compound Name[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid
PubChem CID68663450
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid
SMILESO=C(O)N(CCCc1ccccc1)c1cc(-c2nnc(CCc3cccc(F)c3)o2)ccn1
InChIInChI=1S/C25H23FN4O3/c26-21-10-4-8-19(16-21)11-12-23-28-29-24(33-23)20-13-14-27-22(17-20)30(25(31)32)15-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,13-14,16-17H,5,9,11-12,15H2,(H,31,32)
InChIKeyXMABJLWPJNAQQC-UHFFFAOYSA-N
XLogP5.17
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
CID 162649027
2-(2,4-Difluorophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
CID 162657748
2-(4-Fluorophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
CID 162659720
2-(4-Pyridin-2-ylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 162660949
4-fluoro-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 132055838
2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157103341
1-[4-[3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]-1,2,4-oxadiazol-5-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 162722744
AChE-IN-63
CID 15990123
2-(4-Fluorophenyl)-5-{[4-(2-pyridyl)piperazino]methyl}-1,3,4-oxadiazole
CID 15990229
2-(2-Methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 15990236
2-(4-Methylphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
CID 162646154
2-(3-Methylphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
CID 162652557

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid?
The IUPAC name of [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid (CID 68663450) is [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid.
What is the SMILES notation for [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid?
The canonical SMILES for [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid is O=C(O)N(CCCc1ccccc1)c1cc(-c2nnc(CCc3cccc(F)c3)o2)ccn1.
What is the InChIKey of [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid?
The InChIKey is XMABJLWPJNAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c26-21-10-4-8-19(16-21)11-12-23-28-29-24(33-23)20-13-14-27-22(17-20)30(25(31)32)15-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,13-14,16-17H,5,9,11-12,15H2,(H,31,32).
What are the key properties of [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid?
[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid has a molecular weight of 446.48 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid is sourced from PubChem (CID 68663450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).