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

C22H21FN4O5 — CID 23624315

IUPAC4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)cc1)c1nnc(Nc2ccc(F)cc2)o1
InChIInChI=1S/C22H21FN4O5/c23-14-3-5-16(6-4-14)25-22-27-26-20(32-22)19(28)24-15-7-11-18(12-8-15)31-17-9-1-13(2-10-17)21(29)30/h3-8,11-13,17H,1-2,9-10H2,(H,24,28)(H,25,27)(H,29,30)
InChIKeyJMSZYMUOCQWBNJ-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.23
Rot. Bonds7

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

4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 23624315) has the molecular formula C22H21FN4O5 and a molecular weight of 440.43 g/mol. Its IUPAC name is 4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID23624315
Molecular FormulaC22H21FN4O5
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)cc1)c1nnc(Nc2ccc(F)cc2)o1
InChIInChI=1S/C22H21FN4O5/c23-14-3-5-16(6-4-14)25-22-27-26-20(32-22)19(28)24-15-7-11-18(12-8-15)31-17-9-1-13(2-10-17)21(29)30/h3-8,11-13,17H,1-2,9-10H2,(H,24,28)(H,25,27)(H,29,30)
InChIKeyJMSZYMUOCQWBNJ-UHFFFAOYSA-N
XLogP4.23
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid (CID 23624315) is 4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[5-(4-fluoroanilino)-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)cc2)o1.
What is the InChIKey of 4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is JMSZYMUOCQWBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5/c23-14-3-5-16(6-4-14)25-22-27-26-20(32-22)19(28)24-15-7-11-18(12-8-15)31-17-9-1-13(2-10-17)21(29)30/h3-8,11-13,17H,1-2,9-10H2,(H,24,28)(H,25,27)(H,29,30).
What are the key properties of 4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 440.43 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23624315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).