N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide

C24H24FN3O3 — CID 166376867

IUPACN-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide
SMILESO=C(CC1CCCN(C(=O)c2c[nH]c(=O)c3ccccc23)C1)NCc1ccc(F)cc1
InChIInChI=1S/C24H24FN3O3/c25-18-9-7-16(8-10-18)13-26-22(29)12-17-4-3-11-28(15-17)24(31)21-14-27-23(30)20-6-2-1-5-19(20)21/h1-2,5-10,14,17H,3-4,11-13,15H2,(H,26,29)(H,27,30)
InChIKeyJFHRANULBMIMDK-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.23
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide (PubChem CID 166376867) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide
PubChem CID166376867
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide
SMILESO=C(CC1CCCN(C(=O)c2c[nH]c(=O)c3ccccc23)C1)NCc1ccc(F)cc1
InChIInChI=1S/C24H24FN3O3/c25-18-9-7-16(8-10-18)13-26-22(29)12-17-4-3-11-28(15-17)24(31)21-14-27-23(30)20-6-2-1-5-19(20)21/h1-2,5-10,14,17H,3-4,11-13,15H2,(H,26,29)(H,27,30)
InChIKeyJFHRANULBMIMDK-UHFFFAOYSA-N
XLogP3.23
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[1-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperidin-3-yl]acetamide
CID 167955376
2-(1-benzoylpiperidin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 46294982
1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 50804043
(3S)-1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94082445
N-[[1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)piperidin-3-yl]methyl]-2-(4-fluorophenoxy)acetamide
CID 131927463
3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56919385
N-[(4-fluorophenyl)methyl]-2-[1-[1-(3-methylphenyl)benzimidazole-5-carbonyl]piperidin-3-yl]acetamide
CID 166375521
4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 118794873
N-benzyl-2-[1-(4-ethylbenzoyl)pyrrolidin-3-yl]acetamide
CID 91917750
(2,3-difluorophenyl)-[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 95557591
(4-fluorophenyl)-[2-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]methanone
CID 124687008
2-(azetidin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 64616743

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide (CID 166376867) is N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide is O=C(CC1CCCN(C(=O)c2c[nH]c(=O)c3ccccc23)C1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide?
The InChIKey is JFHRANULBMIMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c25-18-9-7-16(8-10-18)13-26-22(29)12-17-4-3-11-28(15-17)24(31)21-14-27-23(30)20-6-2-1-5-19(20)21/h1-2,5-10,14,17H,3-4,11-13,15H2,(H,26,29)(H,27,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide has a molecular weight of 421.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 166376867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).