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

C22H21FN4O4 — CID 68686074

IUPAC4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(C2CCC(C(=O)O)CC2)cc1)c1nnc(Nc2ccccc2F)o1
InChIInChI=1S/C22H21FN4O4/c23-17-3-1-2-4-18(17)25-22-27-26-20(31-22)19(28)24-16-11-9-14(10-12-16)13-5-7-15(8-6-13)21(29)30/h1-4,9-13,15H,5-8H2,(H,24,28)(H,25,27)(H,29,30)
InChIKeyMCQIPFQCTLYUJA-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.56
Rot. Bonds6

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

4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 68686074) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid
PubChem CID68686074
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(C2CCC(C(=O)O)CC2)cc1)c1nnc(Nc2ccccc2F)o1
InChIInChI=1S/C22H21FN4O4/c23-17-3-1-2-4-18(17)25-22-27-26-20(31-22)19(28)24-16-11-9-14(10-12-16)13-5-7-15(8-6-13)21(29)30/h1-4,9-13,15H,5-8H2,(H,24,28)(H,25,27)(H,29,30)
InChIKeyMCQIPFQCTLYUJA-UHFFFAOYSA-N
XLogP4.56
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid (CID 68686074) is 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(C2CCC(C(=O)O)CC2)cc1)c1nnc(Nc2ccccc2F)o1.
What is the InChIKey of 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is MCQIPFQCTLYUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c23-17-3-1-2-4-18(17)25-22-27-26-20(31-22)19(28)24-16-11-9-14(10-12-16)13-5-7-15(8-6-13)21(29)30/h1-4,9-13,15H,5-8H2,(H,24,28)(H,25,27)(H,29,30).
What are the key properties of 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid?
4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 424.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68686074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).