4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid

C22H20F2N4O5 — CID 23653376

IUPAC4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)cc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIInChI=1S/C22H20F2N4O5/c23-17-10-5-14(11-18(17)24)26-22-28-27-20(33-22)19(29)25-13-3-8-16(9-4-13)32-15-6-1-12(2-7-15)21(30)31/h3-5,8-12,15H,1-2,6-7H2,(H,25,29)(H,26,28)(H,30,31)
InChIKeyDMLAHSXNNPCRCV-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.37
Rot. Bonds7

About 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 23653376) has the molecular formula C22H20F2N4O5 and a molecular weight of 458.42 g/mol. Its IUPAC name is 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID23653376
Molecular FormulaC22H20F2N4O5
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)cc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIInChI=1S/C22H20F2N4O5/c23-17-10-5-14(11-18(17)24)26-22-28-27-20(33-22)19(29)25-13-3-8-16(9-4-13)32-15-6-1-12(2-7-15)21(30)31/h3-5,8-12,15H,1-2,6-7H2,(H,25,29)(H,26,28)(H,30,31)
InChIKeyDMLAHSXNNPCRCV-UHFFFAOYSA-N
XLogP4.37
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid (CID 23653376) is 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(OC2CCC(C(=O)O)CC2)cc1)c1nnc(Nc2ccc(F)c(F)c2)o1.
What is the InChIKey of 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is DMLAHSXNNPCRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O5/c23-17-10-5-14(11-18(17)24)26-22-28-27-20(33-22)19(29)25-13-3-8-16(9-4-13)32-15-6-1-12(2-7-15)21(30)31/h3-5,8-12,15H,1-2,6-7H2,(H,25,29)(H,26,28)(H,30,31).
What are the key properties of 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 458.42 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23653376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).