1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one

C17H18F3N3O — CID 138000878

IUPAC1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one
SMILESCN1CCC(CNc2nccc3cc(C(F)(F)F)ccc23)CC1=O
InChIInChI=1S/C17H18F3N3O/c1-23-7-5-11(8-15(23)24)10-22-16-14-3-2-13(17(18,19)20)9-12(14)4-6-21-16/h2-4,6,9,11H,5,7-8,10H2,1H3,(H,21,22)
InChIKeySXFRBWHIHMFUCW-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.53
Rot. Bonds3

About 1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one

1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one (PubChem CID 138000878) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one
PubChem CID138000878
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one
SMILESCN1CCC(CNc2nccc3cc(C(F)(F)F)ccc23)CC1=O
InChIInChI=1S/C17H18F3N3O/c1-23-7-5-11(8-15(23)24)10-22-16-14-3-2-13(17(18,19)20)9-12(14)4-6-21-16/h2-4,6,9,11H,5,7-8,10H2,1H3,(H,21,22)
InChIKeySXFRBWHIHMFUCW-UHFFFAOYSA-N
XLogP3.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one?
The IUPAC name of 1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one (CID 138000878) is 1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one.
What is the SMILES notation for 1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one?
The canonical SMILES for 1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one is CN1CCC(CNc2nccc3cc(C(F)(F)F)ccc23)CC1=O.
What is the InChIKey of 1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one?
The InChIKey is SXFRBWHIHMFUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-23-7-5-11(8-15(23)24)10-22-16-14-3-2-13(17(18,19)20)9-12(14)4-6-21-16/h2-4,6,9,11H,5,7-8,10H2,1H3,(H,21,22).
What are the key properties of 1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one?
1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one has a molecular weight of 337.35 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[[6-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]piperidin-2-one is sourced from PubChem (CID 138000878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).