3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one

C19H16ClF3N6O — CID 170919764

IUPAC3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1/N=N/C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H16ClF3N6O/c20-13-9-11(19(21,22)23)10-24-17(13)29-7-5-12(6-8-29)27-28-16-18(30)26-15-4-2-1-3-14(15)25-16/h1-4,9-10,12H,5-8H2,(H,26,30)/b28-27+
InChIKeyPSWZKISLTYILDH-BYYHNAKLSA-N
MW436.83 g/mol
LogP4.74
Rot. Bonds3

About 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one

3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one (PubChem CID 170919764) has the molecular formula C19H16ClF3N6O and a molecular weight of 436.83 g/mol. Its IUPAC name is 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one
PubChem CID170919764
Molecular FormulaC19H16ClF3N6O
Molecular Weight436.83 g/mol
Exact Mass436.10
IUPAC Name3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1/N=N/C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H16ClF3N6O/c20-13-9-11(19(21,22)23)10-24-17(13)29-7-5-12(6-8-29)27-28-16-18(30)26-15-4-2-1-3-14(15)25-16/h1-4,9-10,12H,5-8H2,(H,26,30)/b28-27+
InChIKeyPSWZKISLTYILDH-BYYHNAKLSA-N
XLogP4.74
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate
CID 1483732
4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one
CID 90814960
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 44756867
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 24597447
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 71299224
2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80669474
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]cyclopropanesulfonamide
CID 163344238
2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
CID 1477813
(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 68801517
N-benzyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9041027
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-(piperidine-1-carbonyl)piperidin-1-yl]methanone
CID 112767126

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one (CID 170919764) is 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one is O=c1[nH]c2ccccc2nc1/N=N/C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one?
The InChIKey is PSWZKISLTYILDH-BYYHNAKLSA-N. The full InChI is InChI=1S/C19H16ClF3N6O/c20-13-9-11(19(21,22)23)10-24-17(13)29-7-5-12(6-8-29)27-28-16-18(30)26-15-4-2-1-3-14(15)25-16/h1-4,9-10,12H,5-8H2,(H,26,30)/b28-27+.
What are the key properties of 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one?
3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one has a molecular weight of 436.83 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]diazenyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 170919764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).