[4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C22H28ClFN2O — CID 119544749

IUPAC[4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccc(-c3ccc(C)c(C)c3)cc2F)CC1.Cl
InChIInChI=1S/C22H27FN2O.ClH/c1-15-4-5-18(12-16(15)2)19-6-7-20(21(23)13-19)22(26)25-10-8-17(9-11-25)14-24-3;/h4-7,12-13,17,24H,8-11,14H2,1-3H3;1H
InChIKeyXFRRHAOQZAHYKI-UHFFFAOYSA-N
MW390.93 g/mol
LogP4.60
Rot. Bonds4

About [4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

[4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119544749) has the molecular formula C22H28ClFN2O and a molecular weight of 390.93 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119544749
Molecular FormulaC22H28ClFN2O
Molecular Weight390.93 g/mol
Exact Mass390.19
IUPAC Name[4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccc(-c3ccc(C)c(C)c3)cc2F)CC1.Cl
InChIInChI=1S/C22H27FN2O.ClH/c1-15-4-5-18(12-16(15)2)19-6-7-20(21(23)13-19)22(26)25-10-8-17(9-11-25)14-24-3;/h4-7,12-13,17,24H,8-11,14H2,1-3H3;1H
InChIKeyXFRRHAOQZAHYKI-UHFFFAOYSA-N
XLogP4.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

[4-(cyclopropylmethylamino)piperidin-1-yl]-[4-(3,4-dimethylphenyl)-2-fluorophenyl]methanone;hydrochloride
CID 119623469
[4-(4-chlorophenyl)-2-fluorophenyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613242
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,4-dimethylphenyl)-2-fluorophenyl]methanone
CID 119663065
(2,5-difluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543787
(4-hydroxy-2-methylphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 107672010
(4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543684
(5-bromo-2-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55174313
(2-chloro-4-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55173736
(2,4-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544370
(2-fluoro-4-methylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397919
6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174992

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119544749) is [4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)c2ccc(-c3ccc(C)c(C)c3)cc2F)CC1.Cl.
What is the InChIKey of [4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is XFRRHAOQZAHYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O.ClH/c1-15-4-5-18(12-16(15)2)19-6-7-20(21(23)13-19)22(26)25-10-8-17(9-11-25)14-24-3;/h4-7,12-13,17,24H,8-11,14H2,1-3H3;1H.
What are the key properties of [4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 390.93 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119544749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).