N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide

C21H25FN2O2 — CID 120881854

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide
SMILESCC(Oc1cccc(C(C)C)c1)C(=O)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C21H25FN2O2/c1-13(2)15-5-4-6-17(11-15)26-14(3)21(25)24-19-8-7-16-12-23-10-9-18(16)20(19)22/h4-8,11,13-14,23H,9-10,12H2,1-3H3,(H,24,25)
InChIKeyUVSCYEPRBWTNOO-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.00
Rot. Bonds5

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide (PubChem CID 120881854) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide
PubChem CID120881854
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide
SMILESCC(Oc1cccc(C(C)C)c1)C(=O)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C21H25FN2O2/c1-13(2)15-5-4-6-17(11-15)26-14(3)21(25)24-19-8-7-16-12-23-10-9-18(16)20(19)22/h4-8,11,13-14,23H,9-10,12H2,1-3H3,(H,24,25)
InChIKeyUVSCYEPRBWTNOO-UHFFFAOYSA-N
XLogP4.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methoxyphenoxy)propanamide
CID 120883970
2-(4-chloro-3-methylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120882527
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methyl-2-phenylbutanamide;hydrochloride
CID 120883137
2-(2-chloro-5-methylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120883141
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)-4-propan-2-ylbenzamide
CID 120881766
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methoxyphenyl)propanamide;hydrochloride
CID 120883861
(2R)-2-(dimethylamino)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide
CID 120880934
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride
CID 120883299
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 120880996
2-(1-benzofuran-2-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 120883052
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 120882354

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide (CID 120881854) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide is CC(Oc1cccc(C(C)C)c1)C(=O)Nc1ccc2c(c1F)CCNC2.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide?
The InChIKey is UVSCYEPRBWTNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-13(2)15-5-4-6-17(11-15)26-14(3)21(25)24-19-8-7-16-12-23-10-9-18(16)20(19)22/h4-8,11,13-14,23H,9-10,12H2,1-3H3,(H,24,25).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide has a molecular weight of 356.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 120881854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).