N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C24H27F2N3O2 — CID 95054661

IUPACN-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccccc2[C@H]1C(=O)N1CCCCC1)NCc1ccc(F)cc1F
InChIInChI=1S/C24H27F2N3O2/c25-19-9-8-18(21(26)14-19)15-27-22(30)16-29-13-10-17-6-2-3-7-20(17)23(29)24(31)28-11-4-1-5-12-28/h2-3,6-9,14,23H,1,4-5,10-13,15-16H2,(H,27,30)/t23-/m0/s1
InChIKeyHRKVTRWXOCWUNY-QHCPKHFHSA-N
MW427.50 g/mol
LogP3.19
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 95054661) has the molecular formula C24H27F2N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID95054661
Molecular FormulaC24H27F2N3O2
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccccc2[C@H]1C(=O)N1CCCCC1)NCc1ccc(F)cc1F
InChIInChI=1S/C24H27F2N3O2/c25-19-9-8-18(21(26)14-19)15-27-22(30)16-29-13-10-17-6-2-3-7-20(17)23(29)24(31)28-11-4-1-5-12-28/h2-3,6-9,14,23H,1,4-5,10-13,15-16H2,(H,27,30)/t23-/m0/s1
InChIKeyHRKVTRWXOCWUNY-QHCPKHFHSA-N
XLogP3.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-2-[(1R)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901308
N-[(2-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847591
N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847786
N-[(4-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847656
N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901272
N-[(3,4-dimethylphenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901267
N-[(3,4-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847755
N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 97045286
N-(4-chloro-2-fluorophenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901254
N-(3,5-dimethylphenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901244
N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847521
N-[(2-methoxyphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847949

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 95054661) is N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is O=C(CN1CCc2ccccc2[C@H]1C(=O)N1CCCCC1)NCc1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is HRKVTRWXOCWUNY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27F2N3O2/c25-19-9-8-18(21(26)14-19)15-27-22(30)16-29-13-10-17-6-2-3-7-20(17)23(29)24(31)28-11-4-1-5-12-28/h2-3,6-9,14,23H,1,4-5,10-13,15-16H2,(H,27,30)/t23-/m0/s1.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 427.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 95054661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).