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

C22H19F3N4O5 — CID 59464136

IUPAC4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)cc1)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIInChI=1S/C22H19F3N4O5/c23-15-9-17(25)18(10-16(15)24)27-22-29-28-20(34-22)19(30)26-12-3-7-14(8-4-12)33-13-5-1-11(2-6-13)21(31)32/h3-4,7-11,13H,1-2,5-6H2,(H,26,30)(H,27,29)(H,31,32)
InChIKeyKZCATALIKGTHNO-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.51
Rot. Bonds7

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

4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 59464136) has the molecular formula C22H19F3N4O5 and a molecular weight of 476.41 g/mol. Its IUPAC name is 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID59464136
Molecular FormulaC22H19F3N4O5
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC Name4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)cc1)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIInChI=1S/C22H19F3N4O5/c23-15-9-17(25)18(10-16(15)24)27-22-29-28-20(34-22)19(30)26-12-3-7-14(8-4-12)33-13-5-1-11(2-6-13)21(31)32/h3-4,7-11,13H,1-2,5-6H2,(H,26,30)(H,27,29)(H,31,32)
InChIKeyKZCATALIKGTHNO-UHFFFAOYSA-N
XLogP4.51
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid (CID 59464136) is 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(OC2CCC(C(=O)O)CC2)cc1)c1nnc(Nc2cc(F)c(F)cc2F)o1.
What is the InChIKey of 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is KZCATALIKGTHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O5/c23-15-9-17(25)18(10-16(15)24)27-22-29-28-20(34-22)19(30)26-12-3-7-14(8-4-12)33-13-5-1-11(2-6-13)21(31)32/h3-4,7-11,13H,1-2,5-6H2,(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 476.41 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59464136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).