4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)

C19H21F6N3O4 — CID 117073227

IUPAC4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cncc2cccc(NC3CCCNC3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3.2C2HF3O2/c1-11-8-17-9-12-4-2-6-14(15(11)12)18-13-5-3-7-16-10-13;2*3-2(4,5)1(6)7/h2,4,6,8-9,13,16,18H,3,5,7,10H2,1H3;2*(H,6,7)
InChIKeyZGPQPQXTSFLHDD-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.97
Rot. Bonds2

About 4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)

4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117073227) has the molecular formula C19H21F6N3O4 and a molecular weight of 469.38 g/mol. Its IUPAC name is 4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117073227
Molecular FormulaC19H21F6N3O4
Molecular Weight469.38 g/mol
Exact Mass469.14
IUPAC Name4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cncc2cccc(NC3CCCNC3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3.2C2HF3O2/c1-11-8-17-9-12-4-2-6-14(15(11)12)18-13-5-3-7-16-10-13;2*3-2(4,5)1(6)7/h2,4,6,8-9,13,16,18H,3,5,7,10H2,1H3;2*(H,6,7)
InChIKeyZGPQPQXTSFLHDD-UHFFFAOYSA-N
XLogP3.97
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid) (CID 117073227) is 4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cncc2cccc(NC3CCCNC3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZGPQPQXTSFLHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3.2C2HF3O2/c1-11-8-17-9-12-4-2-6-14(15(11)12)18-13-5-3-7-16-10-13;2*3-2(4,5)1(6)7/h2,4,6,8-9,13,16,18H,3,5,7,10H2,1H3;2*(H,6,7).
What are the key properties of 4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)?
4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 469.38 g/mol, XLogP of 3.97, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117073227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).