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

C20H28FN3O2 — CID 120881624

IUPAC1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)Nc2ccc3c(c2F)CCNC3)C1
InChIInChI=1S/C20H28FN3O2/c1-20(2,3)19(26)24-10-4-5-14(12-24)18(25)23-16-7-6-13-11-22-9-8-15(13)17(16)21/h6-7,14,22H,4-5,8-12H2,1-3H3,(H,23,25)
InChIKeyAVULIGPRYWUVFV-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.69
Rot. Bonds2

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

1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide (PubChem CID 120881624) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide
PubChem CID120881624
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)Nc2ccc3c(c2F)CCNC3)C1
InChIInChI=1S/C20H28FN3O2/c1-20(2,3)19(26)24-10-4-5-14(12-24)18(25)23-16-7-6-13-11-22-9-8-15(13)17(16)21/h6-7,14,22H,4-5,8-12H2,1-3H3,(H,23,25)
InChIKeyAVULIGPRYWUVFV-UHFFFAOYSA-N
XLogP2.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.69
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-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 120881024
1-N-cyclopentyl-3-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-1,3-dicarboxamide;hydrochloride
CID 120880947
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-methylpiperidine-4-carboxamide
CID 120882858
1-butanoyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-4-carboxamide
CID 120881672
1-ethyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120881653
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 120882102
N-[2-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 120883994
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 120881530
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-6-oxopiperidine-3-carboxamide
CID 120883928
N-[2-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-oxoethyl]cyclohexanecarboxamide;hydrochloride
CID 120883993

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide (CID 120881624) is 1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide is CC(C)(C)C(=O)N1CCCC(C(=O)Nc2ccc3c(c2F)CCNC3)C1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide?
The InChIKey is AVULIGPRYWUVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-20(2,3)19(26)24-10-4-5-14(12-24)18(25)23-16-7-6-13-11-22-9-8-15(13)17(16)21/h6-7,14,22H,4-5,8-12H2,1-3H3,(H,23,25).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide?
1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide has a molecular weight of 361.46 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 120881624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).