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

C22H18F4N4O5 — CID 23728888

IUPAC4-[3-fluoro-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)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIInChI=1S/C22H18F4N4O5/c23-13-8-16(26)18(9-14(13)24)28-22-30-29-20(35-22)19(31)27-17-6-5-12(7-15(17)25)34-11-3-1-10(2-4-11)21(32)33/h5-11H,1-4H2,(H,27,31)(H,28,30)(H,32,33)
InChIKeySKTLSADQZOHVDO-UHFFFAOYSA-N
MW494.40 g/mol
LogP4.64
Rot. Bonds7

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

4-[3-fluoro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 23728888) has the molecular formula C22H18F4N4O5 and a molecular weight of 494.40 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID23728888
Molecular FormulaC22H18F4N4O5
Molecular Weight494.40 g/mol
Exact Mass494.12
IUPAC Name4-[3-fluoro-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)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIInChI=1S/C22H18F4N4O5/c23-13-8-16(26)18(9-14(13)24)28-22-30-29-20(35-22)19(31)27-17-6-5-12(7-15(17)25)34-11-3-1-10(2-4-11)21(32)33/h5-11H,1-4H2,(H,27,31)(H,28,30)(H,32,33)
InChIKeySKTLSADQZOHVDO-UHFFFAOYSA-N
XLogP4.64
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.64
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-[3-fluoro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-fluoro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid (CID 23728888) is 4-[3-fluoro-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-[3-fluoro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-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)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1.
What is the InChIKey of 4-[3-fluoro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is SKTLSADQZOHVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O5/c23-13-8-16(26)18(9-14(13)24)28-22-30-29-20(35-22)19(31)27-17-6-5-12(7-15(17)25)34-11-3-1-10(2-4-11)21(32)33/h5-11H,1-4H2,(H,27,31)(H,28,30)(H,32,33).
What are the key properties of 4-[3-fluoro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid?
4-[3-fluoro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 494.40 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23728888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).