2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride

C23H27Cl2FN2O — CID 172882558

IUPAC2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CCN(Cc2c(F)cccc2Cl)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H26ClFN2O.ClH/c24-21-6-3-7-22(25)20(21)16-26-11-8-17(9-12-26)14-23(28)27-13-10-18-4-1-2-5-19(18)15-27;/h1-7,17H,8-16H2;1H
InChIKeyULXDXMJKEVQCPJ-UHFFFAOYSA-N
MW437.39 g/mol
LogP5.09
Rot. Bonds4

About 2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride

2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride (PubChem CID 172882558) has the molecular formula C23H27Cl2FN2O and a molecular weight of 437.39 g/mol. Its IUPAC name is 2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
PubChem CID172882558
Molecular FormulaC23H27Cl2FN2O
Molecular Weight437.39 g/mol
Exact Mass436.15
IUPAC Name2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CCN(Cc2c(F)cccc2Cl)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H26ClFN2O.ClH/c24-21-6-3-7-22(25)20(21)16-26-11-8-17(9-12-26)14-23(28)27-13-10-18-4-1-2-5-19(18)15-27;/h1-7,17H,8-16H2;1H
InChIKeyULXDXMJKEVQCPJ-UHFFFAOYSA-N
XLogP5.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone
CID 171998605
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
CID 171994769
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid
CID 163326693
2-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171995507
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119669639
2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171999613
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 155976184
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2109624
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 25246880
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
The IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride (CID 172882558) is 2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride is Cl.O=C(CC1CCN(Cc2c(F)cccc2Cl)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
The InChIKey is ULXDXMJKEVQCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O.ClH/c24-21-6-3-7-22(25)20(21)16-26-11-8-17(9-12-26)14-23(28)27-13-10-18-4-1-2-5-19(18)15-27;/h1-7,17H,8-16H2;1H.
What are the key properties of 2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride has a molecular weight of 437.39 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 172882558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).