[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

C25H19F2N3O4 — CID 24519033

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCc1ccc(-c2nnc(-c3ccc(C(=O)OC(C)C(=O)Nc4c(F)cccc4F)cc3)o2)cc1
InChIInChI=1S/C25H19F2N3O4/c1-14-6-8-16(9-7-14)23-29-30-24(34-23)17-10-12-18(13-11-17)25(32)33-15(2)22(31)28-21-19(26)4-3-5-20(21)27/h3-13,15H,1-2H3,(H,28,31)
InChIKeyNOYHEWBMEFZGHG-UHFFFAOYSA-N
MW463.44 g/mol
LogP5.17
Rot. Bonds6

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 24519033) has the molecular formula C25H19F2N3O4 and a molecular weight of 463.44 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID24519033
Molecular FormulaC25H19F2N3O4
Molecular Weight463.44 g/mol
Exact Mass463.13
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCc1ccc(-c2nnc(-c3ccc(C(=O)OC(C)C(=O)Nc4c(F)cccc4F)cc3)o2)cc1
InChIInChI=1S/C25H19F2N3O4/c1-14-6-8-16(9-7-14)23-29-30-24(34-23)17-10-12-18(13-11-17)25(32)33-15(2)22(31)28-21-19(26)4-3-5-20(21)27/h3-13,15H,1-2H3,(H,28,31)
InChIKeyNOYHEWBMEFZGHG-UHFFFAOYSA-N
XLogP5.17
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24519030
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8950375
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
(2R)-N-(2,6-difluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8552931
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 55508630
(1-oxo-1-phenylpropan-2-yl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 11837743
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 46618582
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732563
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55484674
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887168
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578454

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (CID 24519033) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is Cc1ccc(-c2nnc(-c3ccc(C(=O)OC(C)C(=O)Nc4c(F)cccc4F)cc3)o2)cc1.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is NOYHEWBMEFZGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O4/c1-14-6-8-16(9-7-14)23-29-30-24(34-23)17-10-12-18(13-11-17)25(32)33-15(2)22(31)28-21-19(26)4-3-5-20(21)27/h3-13,15H,1-2H3,(H,28,31).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 463.44 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 24519033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).