5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline

C16H17F3N4O2 — CID 133431478

IUPAC5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline
SMILESCC1CN(c2ccc([N+](=O)[O-])c3cnccc23)CCN1CC(F)(F)F
InChIInChI=1S/C16H17F3N4O2/c1-11-9-21(6-7-22(11)10-16(17,18)19)14-2-3-15(23(24)25)13-8-20-5-4-12(13)14/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyGPYNOJLKZFEXPJ-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.22
Rot. Bonds3

About 5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline

5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline (PubChem CID 133431478) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline.

Molecular Properties

Compound Name5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline
PubChem CID133431478
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline
SMILESCC1CN(c2ccc([N+](=O)[O-])c3cnccc23)CCN1CC(F)(F)F
InChIInChI=1S/C16H17F3N4O2/c1-11-9-21(6-7-22(11)10-16(17,18)19)14-2-3-15(23(24)25)13-8-20-5-4-12(13)14/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyGPYNOJLKZFEXPJ-UHFFFAOYSA-N
XLogP3.22
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 75450402
4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218
2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine
CID 133431499
2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine
CID 133431429
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
1-(5-nitroisoquinolin-8-yl)pyrrolidin-3-ol
CID 103142543
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile
CID 95635155
8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline
CID 133446286
1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid
CID 103140345
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
CID 95271648

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline?
The IUPAC name of 5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline (CID 133431478) is 5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline.
What is the SMILES notation for 5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline?
The canonical SMILES for 5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline is CC1CN(c2ccc([N+](=O)[O-])c3cnccc23)CCN1CC(F)(F)F.
What is the InChIKey of 5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline?
The InChIKey is GPYNOJLKZFEXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-11-9-21(6-7-22(11)10-16(17,18)19)14-2-3-15(23(24)25)13-8-20-5-4-12(13)14/h2-5,8,11H,6-7,9-10H2,1H3.
What are the key properties of 5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline?
5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline has a molecular weight of 354.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline is sourced from PubChem (CID 133431478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).