N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C24H26F4N6O4 — CID 44629074

IUPACN-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)N1CCN(c2nc(-c3ccc4cc(F)ccc4n3)no2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25FN6O2.C2HF3O2/c23-16-7-9-18-15(14-16)6-8-19(25-18)20-26-22(31-27-20)29-12-10-28(11-13-29)21(30)24-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h6-9,14,17H,1-5,10-13H2,(H,24,30);(H,6,7)
InChIKeyVTPWXGGJOPOSCB-UHFFFAOYSA-N
MW538.50 g/mol
LogP4.22
Rot. Bonds3

About N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44629074) has the molecular formula C24H26F4N6O4 and a molecular weight of 538.50 g/mol. Its IUPAC name is N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44629074
Molecular FormulaC24H26F4N6O4
Molecular Weight538.50 g/mol
Exact Mass538.20
IUPAC NameN-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)N1CCN(c2nc(-c3ccc4cc(F)ccc4n3)no2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25FN6O2.C2HF3O2/c23-16-7-9-18-15(14-16)6-8-19(25-18)20-26-22(31-27-20)29-12-10-28(11-13-29)21(30)24-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h6-9,14,17H,1-5,10-13H2,(H,24,30);(H,6,7)
InChIKeyVTPWXGGJOPOSCB-UHFFFAOYSA-N
XLogP4.22
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-1,2,4-oxadiazol-3-yl]quinolin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 67299208
N-(4,4-difluorocyclohexyl)-4-(3-quinolin-2-yl-1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 51039035
N-cyclohexyl-4-(4-fluorobenzoyl)piperidine-1-carboxamide
CID 3223565
4-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopentylpiperazine-1-carboxamide
CID 71520912
N-cyclopentyl-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
CID 110812430
N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
tert-butyl 4-[3-(6-fluoro-1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxylate
CID 123375859
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 23371543
N-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 47127339
4-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024882
N-(2-chloro-5-cyanophenyl)-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44628524
N-cycloheptyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108990409

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 44629074) is N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCCCC1)N1CCN(c2nc(-c3ccc4cc(F)ccc4n3)no2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VTPWXGGJOPOSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2.C2HF3O2/c23-16-7-9-18-15(14-16)6-8-19(25-18)20-26-22(31-27-20)29-12-10-28(11-13-29)21(30)24-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h6-9,14,17H,1-5,10-13H2,(H,24,30);(H,6,7).
What are the key properties of N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.50 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[3-(6-fluoroquinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44629074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).