4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride

C19H19ClF4N2O — CID 120881849

IUPAC4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride
SMILESCl.O=C(CC(c1ccccc1)C(F)(F)F)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C19H18F4N2O.ClH/c20-18-14-8-9-24-11-13(14)6-7-16(18)25-17(26)10-15(19(21,22)23)12-4-2-1-3-5-12;/h1-7,15,24H,8-11H2,(H,25,26);1H
InChIKeyNBQGGGOANHZWKC-UHFFFAOYSA-N
MW402.82 g/mol
LogP4.57
Rot. Bonds4

About 4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride

4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride (PubChem CID 120881849) has the molecular formula C19H19ClF4N2O and a molecular weight of 402.82 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride
PubChem CID120881849
Molecular FormulaC19H19ClF4N2O
Molecular Weight402.82 g/mol
Exact Mass402.11
IUPAC Name4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride
SMILESCl.O=C(CC(c1ccccc1)C(F)(F)F)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C19H18F4N2O.ClH/c20-18-14-8-9-24-11-13(14)6-7-16(18)25-17(26)10-15(19(21,22)23)12-4-2-1-3-5-12;/h1-7,15,24H,8-11H2,(H,25,26);1H
InChIKeyNBQGGGOANHZWKC-UHFFFAOYSA-N
XLogP4.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride with MolForge

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methyl-2-phenylbutanamide;hydrochloride
CID 120883137
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(3-methoxyphenyl)butanamide;hydrochloride
CID 120882209
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 120883597
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 120881923
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
3-acetamido-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methoxyphenyl)propanamide
CID 120881932
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 120881649
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-propan-2-yloxypropanamide
CID 120883744
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-phenylcyclobutane-1-carboxamide
CID 120883808
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
CID 120882213
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methylcyclohexyl)acetamide;hydrochloride
CID 120882749

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride?
The IUPAC name of 4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride (CID 120881849) is 4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride.
What is the SMILES notation for 4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride?
The canonical SMILES for 4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride is Cl.O=C(CC(c1ccccc1)C(F)(F)F)Nc1ccc2c(c1F)CCNC2.
What is the InChIKey of 4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride?
The InChIKey is NBQGGGOANHZWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O.ClH/c20-18-14-8-9-24-11-13(14)6-7-16(18)25-17(26)10-15(19(21,22)23)12-4-2-1-3-5-12;/h1-7,15,24H,8-11H2,(H,25,26);1H.
What are the key properties of 4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride?
4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride has a molecular weight of 402.82 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride is sourced from PubChem (CID 120881849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).