4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid

C20H17F3N4O4 — CID 66610988

IUPAC4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)o1
InChIInChI=1S/C20H17F3N4O4/c21-20(22,23)13-3-1-4-15(11-13)25-19(30)24-14-9-7-12(8-10-14)18-27-26-16(31-18)5-2-6-17(28)29/h1,3-4,7-11H,2,5-6H2,(H,28,29)(H2,24,25,30)
InChIKeyXMOSWXKPYRKCGV-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.81
Rot. Bonds7

About 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid

4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 66610988) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID66610988
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Name4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)o1
InChIInChI=1S/C20H17F3N4O4/c21-20(22,23)13-3-1-4-15(11-13)25-19(30)24-14-9-7-12(8-10-14)18-27-26-16(31-18)5-2-6-17(28)29/h1,3-4,7-11H,2,5-6H2,(H,28,29)(H2,24,25,30)
InChIKeyXMOSWXKPYRKCGV-UHFFFAOYSA-N
XLogP4.81
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid with MolForge

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Related Compounds

methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate
CID 66610564
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39352729
1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455356
2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 54929432
3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 110334389
N-(2,3-dihydro-1H-inden-5-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16588213
4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929386
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 66609122
propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
CID 16588286

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid (CID 66610988) is 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)o1.
What is the InChIKey of 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is XMOSWXKPYRKCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c21-20(22,23)13-3-1-4-15(11-13)25-19(30)24-14-9-7-12(8-10-14)18-27-26-16(31-18)5-2-6-17(28)29/h1,3-4,7-11H,2,5-6H2,(H,28,29)(H2,24,25,30).
What are the key properties of 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 434.37 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 66610988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).