N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide

C21H19F3N6O3 — CID 68682202

IUPACN-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)cc2)CC1
InChIInChI=1S/C21H19F3N6O3/c1-12(31)29-6-8-30(9-7-29)14-4-2-13(3-5-14)25-19(32)20-27-28-21(33-20)26-18-11-16(23)15(22)10-17(18)24/h2-5,10-11H,6-9H2,1H3,(H,25,32)(H,26,28)
InChIKeySZPRGVQVKYUJQA-UHFFFAOYSA-N
MW460.42 g/mol
LogP3.15
Rot. Bonds5

About N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide

N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 68682202) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide
PubChem CID68682202
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)cc2)CC1
InChIInChI=1S/C21H19F3N6O3/c1-12(31)29-6-8-30(9-7-29)14-4-2-13(3-5-14)25-19(32)20-27-28-21(33-20)26-18-11-16(23)15(22)10-17(18)24/h2-5,10-11H,6-9H2,1H3,(H,25,32)(H,26,28)
InChIKeySZPRGVQVKYUJQA-UHFFFAOYSA-N
XLogP3.15
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 68682761
N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(naphthalen-2-ylamino)-1,3,4-oxadiazole-2-carboxamide
CID 68684136
methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
CID 68682439
N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide
CID 15981023
4-[5-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 68684583
N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464141
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
5-(2-fluoroanilino)-N-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464215
5-[(4-chlorobenzoyl)amino]-N-(4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 15981292
N-(3-fluoro-4-morpholin-4-ylphenyl)-5-(3-methylanilino)-1,3,4-oxadiazole-2-carboxamide
CID 11625416
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-cyano-2-fluorobenzamide
CID 3161433
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide (CID 68682202) is N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide is CC(=O)N1CCN(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)cc2)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is SZPRGVQVKYUJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c1-12(31)29-6-8-30(9-7-29)14-4-2-13(3-5-14)25-19(32)20-27-28-21(33-20)26-18-11-16(23)15(22)10-17(18)24/h2-5,10-11H,6-9H2,1H3,(H,25,32)(H,26,28).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 460.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 68682202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).