3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid

C24H26FN3O3 — CID 139266790

IUPAC3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CNC4CC(C(=O)O)C4)c(F)c3)no2)cc1
InChIInChI=1S/C24H26FN3O3/c1-14(2)9-15-3-5-16(6-4-15)23-27-22(28-31-23)17-7-8-18(21(25)12-17)13-26-20-10-19(11-20)24(29)30/h3-8,12,14,19-20,26H,9-11,13H2,1-2H3,(H,29,30)
InChIKeyJNFXMFRSTYONCX-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.69
Rot. Bonds8

About 3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid

3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 139266790) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid
PubChem CID139266790
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CNC4CC(C(=O)O)C4)c(F)c3)no2)cc1
InChIInChI=1S/C24H26FN3O3/c1-14(2)9-15-3-5-16(6-4-15)23-27-22(28-31-23)17-7-8-18(21(25)12-17)13-26-20-10-19(11-20)24(29)30/h3-8,12,14,19-20,26H,9-11,13H2,1-2H3,(H,29,30)
InChIKeyJNFXMFRSTYONCX-UHFFFAOYSA-N
XLogP4.69
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
CID 24895474
[3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate
CID 87529920
1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
CID 10363916
1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 71034738
2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid
CID 141345288
1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 68522964
3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
CID 141345286
[3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate
CID 174585216
fluoro-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 141345284
2-methyl-3-[2-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1,1-dicarboxylic acid
CID 90450278
4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25127693
3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 117027705

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid (CID 139266790) is 3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(CNC4CC(C(=O)O)C4)c(F)c3)no2)cc1.
What is the InChIKey of 3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is JNFXMFRSTYONCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-14(2)9-15-3-5-16(6-4-15)23-27-22(28-31-23)17-7-8-18(21(25)12-17)13-26-20-10-19(11-20)24(29)30/h3-8,12,14,19-20,26H,9-11,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid?
3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 423.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 139266790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).