(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride

C21H24ClF3N2O2 — CID 120814399

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
SMILESCC1(C)CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCC1N.Cl
InChIInChI=1S/C21H23F3N2O2.ClH/c1-20(2)13-26(10-9-18(20)25)19(27)14-5-3-7-16(11-14)28-17-8-4-6-15(12-17)21(22,23)24;/h3-8,11-12,18H,9-10,13,25H2,1-2H3;1H
InChIKeyVMBWESKITXYLJP-UHFFFAOYSA-N
MW428.88 g/mol
LogP5.12
Rot. Bonds3

About (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride (PubChem CID 120814399) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
PubChem CID120814399
Molecular FormulaC21H24ClF3N2O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
SMILESCC1(C)CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCC1N.Cl
InChIInChI=1S/C21H23F3N2O2.ClH/c1-20(2)13-26(10-9-18(20)25)19(27)14-5-3-7-16(11-14)28-17-8-4-6-15(12-17)21(22,23)24;/h3-8,11-12,18H,9-10,13,25H2,1-2H3;1H
InChIKeyVMBWESKITXYLJP-UHFFFAOYSA-N
XLogP5.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(methylamino)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119560950
[4-(methylamino)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 119560951
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 124611387
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-iodophenyl)methanone;hydrochloride
CID 120819588
[3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119593899
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
morpholin-4-yl-[1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methanone
CID 38491442
1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119415426
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-difluorophenyl)methanone;hydrochloride
CID 120814455
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
2-methyl-N-[1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]benzamide
CID 39511020
N-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-5-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 120817279

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride (CID 120814399) is (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride is CC1(C)CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCC1N.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride?
The InChIKey is VMBWESKITXYLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2.ClH/c1-20(2)13-26(10-9-18(20)25)19(27)14-5-3-7-16(11-14)28-17-8-4-6-15(12-17)21(22,23)24;/h3-8,11-12,18H,9-10,13,25H2,1-2H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride has a molecular weight of 428.88 g/mol, XLogP of 5.12, 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)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride is sourced from PubChem (CID 120814399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).