(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride

C21H26ClFN2O2 — CID 120816531

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride
SMILESCOc1ccc(-c2ccc(C(=O)N3CCC(N)C(C)(C)C3)c(F)c2)cc1.Cl
InChIInChI=1S/C21H25FN2O2.ClH/c1-21(2)13-24(11-10-19(21)23)20(25)17-9-6-15(12-18(17)22)14-4-7-16(26-3)8-5-14;/h4-9,12,19H,10-11,13,23H2,1-3H3;1H
InChIKeyQXDDYVCLMHALIL-UHFFFAOYSA-N
MW392.90 g/mol
LogP4.12
Rot. Bonds3

About (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride (PubChem CID 120816531) has the molecular formula C21H26ClFN2O2 and a molecular weight of 392.90 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride
PubChem CID120816531
Molecular FormulaC21H26ClFN2O2
Molecular Weight392.90 g/mol
Exact Mass392.17
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride
SMILESCOc1ccc(-c2ccc(C(=O)N3CCC(N)C(C)(C)C3)c(F)c2)cc1.Cl
InChIInChI=1S/C21H25FN2O2.ClH/c1-21(2)13-24(11-10-19(21)23)20(25)17-9-6-15(12-18(17)22)14-4-7-16(26-3)8-5-14;/h4-9,12,19H,10-11,13,23H2,1-3H3;1H
InChIKeyQXDDYVCLMHALIL-UHFFFAOYSA-N
XLogP4.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 120816532
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone
CID 120815659
(4-aminopiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 119375419
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,4-difluorophenyl)methanone
CID 115276649
(3R)-1-[2-fluoro-4-(4-methoxyphenyl)benzoyl]pyrrolidine-3-carboxamide
CID 95760054
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120815147
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 120815106
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 115276648
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride
CID 120815805
(2R)-1-[2-fluoro-4-(4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 96533912
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 120816382
1,4-diazepan-1-yl-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 119417023

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride (CID 120816531) is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride is COc1ccc(-c2ccc(C(=O)N3CCC(N)C(C)(C)C3)c(F)c2)cc1.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride?
The InChIKey is QXDDYVCLMHALIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2.ClH/c1-21(2)13-24(11-10-19(21)23)20(25)17-9-6-15(12-18(17)22)14-4-7-16(26-3)8-5-14;/h4-9,12,19H,10-11,13,23H2,1-3H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride has a molecular weight of 392.90 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120816531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).