4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione

C21H20F3N5O3 — CID 26661546

IUPAC4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc21
InChIInChI=1S/C21H20F3N5O3/c1-2-29-16-5-3-13(11-15(16)26-18(30)20(29)32)19(31)28-9-7-27(8-10-28)17-6-4-14(12-25-17)21(22,23)24/h3-6,11-12H,2,7-10H2,1H3,(H,26,30)
InChIKeyLWZKZYQIAUPBIW-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.09
Rot. Bonds3

About 4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione

4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione (PubChem CID 26661546) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
PubChem CID26661546
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc21
InChIInChI=1S/C21H20F3N5O3/c1-2-29-16-5-3-13(11-15(16)26-18(30)20(29)32)19(31)28-9-7-27(8-10-28)17-6-4-14(12-25-17)21(22,23)24/h3-6,11-12H,2,7-10H2,1H3,(H,26,30)
InChIKeyLWZKZYQIAUPBIW-UHFFFAOYSA-N
XLogP2.09
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione with MolForge

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Related Compounds

2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 18209813
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one
CID 154857578
5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 175979853
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
[6-(diethylamino)-3-pyridinyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 48652759
[(6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661709
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55980714
ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate
CID 26287782

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione (CID 26661546) is 4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione is CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc21.
What is the InChIKey of 4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione?
The InChIKey is LWZKZYQIAUPBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-2-29-16-5-3-13(11-15(16)26-18(30)20(29)32)19(31)28-9-7-27(8-10-28)17-6-4-14(12-25-17)21(22,23)24/h3-6,11-12H,2,7-10H2,1H3,(H,26,30).
What are the key properties of 4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione?
4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione has a molecular weight of 447.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 26661546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).