(4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride

C20H23Cl2FN2O2 — CID 120815805

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride
SMILESCC1(C)CN(C(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)CCC1N.Cl
InChIInChI=1S/C20H22ClFN2O2.ClH/c1-20(2)12-24(10-9-18(20)23)19(25)16-11-13(21)3-8-17(16)26-15-6-4-14(22)5-7-15;/h3-8,11,18H,9-10,12,23H2,1-2H3;1H
InChIKeyRNDVLFTYRIERRU-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.89
Rot. Bonds3

About (4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride (PubChem CID 120815805) has the molecular formula C20H23Cl2FN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride
PubChem CID120815805
Molecular FormulaC20H23Cl2FN2O2
Molecular Weight413.32 g/mol
Exact Mass412.11
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride
SMILESCC1(C)CN(C(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)CCC1N.Cl
InChIInChI=1S/C20H22ClFN2O2.ClH/c1-20(2)12-24(10-9-18(20)23)19(25)16-11-13(21)3-8-17(16)26-15-6-4-14(22)5-7-15;/h3-8,11,18H,9-10,12,23H2,1-2H3;1H
InChIKeyRNDVLFTYRIERRU-UHFFFAOYSA-N
XLogP4.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120814221
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-cyclopentyloxyphenyl)methanone;hydrochloride
CID 120814057
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 115276648
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-4-fluorophenyl)methanone
CID 120820405
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,4-difluorophenyl)methanone
CID 115276649
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,4-dichlorophenyl)methanone
CID 120817946
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 120815106
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride
CID 120816531
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride
CID 120818027
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-fluoro-2-methylphenyl)methanone
CID 120815954
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 120816532
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-3-fluorophenyl)methanone
CID 120814331

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride (CID 120815805) is (4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride is CC1(C)CN(C(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)CCC1N.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride?
The InChIKey is RNDVLFTYRIERRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2.ClH/c1-20(2)12-24(10-9-18(20)23)19(25)16-11-13(21)3-8-17(16)26-15-6-4-14(22)5-7-15;/h3-8,11,18H,9-10,12,23H2,1-2H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride has a molecular weight of 413.32 g/mol, XLogP of 4.89, 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)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120815805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).