N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride

C17H17Cl2F4N3O2 — CID 120881971

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc2c(c1F)CCNC2)c1cccnc1OCC(F)(F)F
InChIInChI=1S/C17H15F4N3O2.2ClH/c18-14-11-5-7-22-8-10(11)3-4-13(14)24-15(25)12-2-1-6-23-16(12)26-9-17(19,20)21;;/h1-4,6,22H,5,7-9H2,(H,24,25);2*1H
InChIKeyATCDKEWQXRGNBP-UHFFFAOYSA-N
MW442.24 g/mol
LogP3.90
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride (PubChem CID 120881971) has the molecular formula C17H17Cl2F4N3O2 and a molecular weight of 442.24 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride
PubChem CID120881971
Molecular FormulaC17H17Cl2F4N3O2
Molecular Weight442.24 g/mol
Exact Mass441.06
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc2c(c1F)CCNC2)c1cccnc1OCC(F)(F)F
InChIInChI=1S/C17H15F4N3O2.2ClH/c18-14-11-5-7-22-8-10(11)3-4-13(14)24-15(25)12-2-1-6-23-16(12)26-9-17(19,20)21;;/h1-4,6,22H,5,7-9H2,(H,24,25);2*1H
InChIKeyATCDKEWQXRGNBP-UHFFFAOYSA-N
XLogP3.90
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.24
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 120882700
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 120881137
2-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120883647
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120882789
2-(dimethylamino)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyridine-4-carboxamide;dihydrochloride
CID 120881367
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 120881241
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride
CID 120882233
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,5-dimethylbenzamide;hydrochloride
CID 120882587
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 120881889
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide;hydrochloride
CID 120881395
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide;hydrochloride
CID 120882309
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide;hydrochloride
CID 120882689

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride (CID 120881971) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1ccc2c(c1F)CCNC2)c1cccnc1OCC(F)(F)F.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride?
The InChIKey is ATCDKEWQXRGNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O2.2ClH/c18-14-11-5-7-22-8-10(11)3-4-13(14)24-15(25)12-2-1-6-23-16(12)26-9-17(19,20)21;;/h1-4,6,22H,5,7-9H2,(H,24,25);2*1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride has a molecular weight of 442.24 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120881971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).