[2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate

C24H26F3N6O4+ — CID 67299208

IUPAC[2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC1CCCCC1)N1CCN(c2nc(-c3ccc4ccccc4[n+]3OC(=O)C(F)(F)F)no2)CC1
InChIInChI=1S/C24H25F3N6O4/c25-24(26,27)21(34)37-33-18-9-5-4-6-16(18)10-11-19(33)20-29-23(36-30-20)32-14-12-31(13-15-32)22(35)28-17-7-2-1-3-8-17/h4-6,9-11,17H,1-3,7-8,12-15H2/p+1
InChIKeyRLNBGWZZTFHHTE-UHFFFAOYSA-O
MW519.50 g/mol
LogP2.86
Rot. Bonds4

About [2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate

[2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67299208) has the molecular formula C24H26F3N6O4+ and a molecular weight of 519.50 g/mol. Its IUPAC name is [2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID67299208
Molecular FormulaC24H26F3N6O4+
Molecular Weight519.50 g/mol
Exact Mass519.20
IUPAC Name[2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC1CCCCC1)N1CCN(c2nc(-c3ccc4ccccc4[n+]3OC(=O)C(F)(F)F)no2)CC1
InChIInChI=1S/C24H25F3N6O4/c25-24(26,27)21(34)37-33-18-9-5-4-6-16(18)10-11-19(33)20-29-23(36-30-20)32-14-12-31(13-15-32)22(35)28-17-7-2-1-3-8-17/h4-6,9-11,17H,1-3,7-8,12-15H2/p+1
InChIKeyRLNBGWZZTFHHTE-UHFFFAOYSA-O
XLogP2.86
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44629074
N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
4-(2-chlorophenyl)-N-cyclopentylpiperazine-1-carboxamide
CID 17412310
N-cycloheptyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108990409
N-cyclohexyl-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 4169539
N-cycloheptyl-4-quinolin-8-ylpiperazine-1-carboxamide
CID 113110634
(3S)-N-cyclohexyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 1457394
methyl 4-[4-(cyclopentylcarbamoyl)piperazin-1-yl]benzoate
CID 113104537
N-cyclopentyl-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxamide
CID 90641345
N-cyclohexyl-4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carboxamide
CID 108782198
N-cyclohexyl-4-(2,6-difluorobenzoyl)piperazine-1-carboxamide
CID 47784765
N-cycloheptylpiperidine-1-carboxamide
CID 54054704

Frequently Asked Questions

What is the IUPAC name of [2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 67299208) is [2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C(NC1CCCCC1)N1CCN(c2nc(-c3ccc4ccccc4[n+]3OC(=O)C(F)(F)F)no2)CC1.
What is the InChIKey of [2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is RLNBGWZZTFHHTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25F3N6O4/c25-24(26,27)21(34)37-33-18-9-5-4-6-16(18)10-11-19(33)20-29-23(36-30-20)32-14-12-31(13-15-32)22(35)28-17-7-2-1-3-8-17/h4-6,9-11,17H,1-3,7-8,12-15H2/p+1.
What are the key properties of [2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 519.50 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67299208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).