(4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone

C17H20F3N5O — CID 120820021

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)CCC1N
InChIInChI=1S/C17H20F3N5O/c1-16(2)10-24(8-7-14(16)21)15(26)12-9-25(23-22-12)13-6-4-3-5-11(13)17(18,19)20/h3-6,9,14H,7-8,10,21H2,1-2H3
InChIKeyLBEZIRORGRDTBK-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.49
Rot. Bonds2

About (4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone (PubChem CID 120820021) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
PubChem CID120820021
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)CCC1N
InChIInChI=1S/C17H20F3N5O/c1-16(2)10-24(8-7-14(16)21)15(26)12-9-25(23-22-12)13-6-4-3-5-11(13)17(18,19)20/h3-6,9,14H,7-8,10,21H2,1-2H3
InChIKeyLBEZIRORGRDTBK-UHFFFAOYSA-N
XLogP2.49
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)triazol-4-yl]methanone;hydrochloride
CID 120816567
[4-(ethylaminomethyl)piperidin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 119648240
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120815859
N-propyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxamide
CID 112819537
(3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 120998025
5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122118632
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 120819897
(4-aminopiperidin-1-yl)-[1-(2-methylphenyl)triazol-4-yl]methanone
CID 66485055
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(tetrazol-1-yl)phenyl]methanone
CID 120814501
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119575873
[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 43073095
N-benzyl-N-cyclopropyl-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46547209

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone (CID 120820021) is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone is CC1(C)CN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)CCC1N.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The InChIKey is LBEZIRORGRDTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-16(2)10-24(8-7-14(16)21)15(26)12-9-25(23-22-12)13-6-4-3-5-11(13)17(18,19)20/h3-6,9,14H,7-8,10,21H2,1-2H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone has a molecular weight of 367.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone is sourced from PubChem (CID 120820021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).