1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide

C19H26FN3O2 — CID 120881672

IUPAC1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide
SMILESCCCC(=O)N1CCC(C(=O)Nc2ccc3c(c2F)CCNC3)CC1
InChIInChI=1S/C19H26FN3O2/c1-2-3-17(24)23-10-7-13(8-11-23)19(25)22-16-5-4-14-12-21-9-6-15(14)18(16)20/h4-5,13,21H,2-3,6-12H2,1H3,(H,22,25)
InChIKeyHAHFHVBRJSYMRR-UHFFFAOYSA-N
MW347.43 g/mol
LogP2.45
Rot. Bonds4

About 1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide

1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide (PubChem CID 120881672) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide
PubChem CID120881672
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide
SMILESCCCC(=O)N1CCC(C(=O)Nc2ccc3c(c2F)CCNC3)CC1
InChIInChI=1S/C19H26FN3O2/c1-2-3-17(24)23-10-7-13(8-11-23)19(25)22-16-5-4-14-12-21-9-6-15(14)18(16)20/h4-5,13,21H,2-3,6-12H2,1H3,(H,22,25)
InChIKeyHAHFHVBRJSYMRR-UHFFFAOYSA-N
XLogP2.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-methylpiperidine-4-carboxamide
CID 120882858
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclopentanecarboxamide
CID 120883420
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclobutanecarboxamide;hydrochloride
CID 120883833
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 120882102
1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide
CID 120881624
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-6-oxopiperidine-3-carboxamide
CID 120883928
1-ethyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120881653
5-ethyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxolane-2-carboxamide;hydrochloride
CID 120884097
N-[2-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 120883994
N-[2-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-oxoethyl]cyclohexanecarboxamide;hydrochloride
CID 120883993
1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120882525
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 1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide?
The IUPAC name of 1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide (CID 120881672) is 1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide is CCCC(=O)N1CCC(C(=O)Nc2ccc3c(c2F)CCNC3)CC1.
What is the InChIKey of 1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide?
The InChIKey is HAHFHVBRJSYMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-2-3-17(24)23-10-7-13(8-11-23)19(25)22-16-5-4-14-12-21-9-6-15(14)18(16)20/h4-5,13,21H,2-3,6-12H2,1H3,(H,22,25).
What are the key properties of 1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide?
1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide has a molecular weight of 347.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 120881672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).