8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline

C19H15F3N4O3 — CID 133446286

IUPAC8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)c2ccncc12
InChIInChI=1S/C19H15F3N4O3/c20-19(21,22)12-1-4-18(24-9-12)29-13-6-8-25(11-13)16-2-3-17(26(27)28)15-10-23-7-5-14(15)16/h1-5,7,9-10,13H,6,8,11H2
InChIKeyUTJZTVAKPVVPCG-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.21
Rot. Bonds4

About 8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline

8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline (PubChem CID 133446286) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline.

Molecular Properties

Compound Name8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline
PubChem CID133446286
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)c2ccncc12
InChIInChI=1S/C19H15F3N4O3/c20-19(21,22)12-1-4-18(24-9-12)29-13-6-8-25(11-13)16-2-3-17(26(27)28)15-10-23-7-5-14(15)16/h1-5,7,9-10,13H,6,8,11H2
InChIKeyUTJZTVAKPVVPCG-UHFFFAOYSA-N
XLogP4.21
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(3R)-1-(2-nitrophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 156815273
2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 57057806
5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 156814447
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
CID 156815214
CID 156815214
1-(5-nitroisoquinolin-8-yl)pyrrolidin-3-ol
CID 103142543
5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline
CID 133431478
3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 166004286
1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid
CID 103140345
3-(trifluoromethyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]pyridine
CID 133446213
[2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine;hydrochloride
CID 166070002

Frequently Asked Questions

What is the IUPAC name of 8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline?
The IUPAC name of 8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline (CID 133446286) is 8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline.
What is the SMILES notation for 8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline?
The canonical SMILES for 8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline is O=[N+]([O-])c1ccc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)c2ccncc12.
What is the InChIKey of 8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline?
The InChIKey is UTJZTVAKPVVPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c20-19(21,22)12-1-4-18(24-9-12)29-13-6-8-25(11-13)16-2-3-17(26(27)28)15-10-23-7-5-14(15)16/h1-5,7,9-10,13H,6,8,11H2.
What are the key properties of 8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline?
8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline has a molecular weight of 404.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline is sourced from PubChem (CID 133446286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).