(7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate

C15H13F4N3O2 — CID 140827050

IUPAC(7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2ccc(F)cc2c(N2CCNCC2)n1)C(F)(F)F
InChIInChI=1S/C15H13F4N3O2/c16-10-2-1-9-7-12(24-14(23)15(17,18)19)21-13(11(9)8-10)22-5-3-20-4-6-22/h1-2,7-8,20H,3-6H2
InChIKeyKLMSCJNOSLQGMJ-UHFFFAOYSA-N
MW343.28 g/mol
LogP2.25
Rot. Bonds2

About (7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate

(7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate (PubChem CID 140827050) has the molecular formula C15H13F4N3O2 and a molecular weight of 343.28 g/mol. Its IUPAC name is (7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate
PubChem CID140827050
Molecular FormulaC15H13F4N3O2
Molecular Weight343.28 g/mol
Exact Mass343.09
IUPAC Name(7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2ccc(F)cc2c(N2CCNCC2)n1)C(F)(F)F
InChIInChI=1S/C15H13F4N3O2/c16-10-2-1-9-7-12(24-14(23)15(17,18)19)21-13(11(9)8-10)22-5-3-20-4-6-22/h1-2,7-8,20H,3-6H2
InChIKeyKLMSCJNOSLQGMJ-UHFFFAOYSA-N
XLogP2.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-methyl-4-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-b][1,8]naphthyridin-2-one
CID 535721
4-[3-[4-(3-Fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
CID 155548135
4-[3-[4-(3-Methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
CID 155511431
4-[3-[4-(3-Methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
CID 155546018
1-[6-[[2-(Phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10006279
(3R)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10093032
1-[6-(2-Naphthalen-2-yloxyethoxy)-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10480146
1-[6-[2-(2,6-Difluorophenoxy)ethoxy]-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 11754128
US20250066377, Example 17
CID 168942069
Acetic acid;1-[6-[(2,6-difluorophenyl)methoxy]-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 9980292
1-[6-[(2,6-Difluorophenyl)methoxy]-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 9980293
Acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10006278

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate (CID 140827050) is (7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate is O=C(Oc1cc2ccc(F)cc2c(N2CCNCC2)n1)C(F)(F)F.
What is the InChIKey of (7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate?
The InChIKey is KLMSCJNOSLQGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3O2/c16-10-2-1-9-7-12(24-14(23)15(17,18)19)21-13(11(9)8-10)22-5-3-20-4-6-22/h1-2,7-8,20H,3-6H2.
What are the key properties of (7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate?
(7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate has a molecular weight of 343.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1-piperazin-1-ylisoquinolin-3-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 140827050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).