(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone

C17H19F4N5O — CID 120819897

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2nnn(-c3ccccc3F)c2C(F)(F)F)CCC1N
InChIInChI=1S/C17H19F4N5O/c1-16(2)9-25(8-7-12(16)22)15(27)13-14(17(19,20)21)26(24-23-13)11-6-4-3-5-10(11)18/h3-6,12H,7-9,22H2,1-2H3
InChIKeyZWIUJORTVXSWKS-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.62
Rot. Bonds2

About (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone (PubChem CID 120819897) has the molecular formula C17H19F4N5O and a molecular weight of 385.37 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
PubChem CID120819897
Molecular FormulaC17H19F4N5O
Molecular Weight385.37 g/mol
Exact Mass385.15
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2nnn(-c3ccccc3F)c2C(F)(F)F)CCC1N
InChIInChI=1S/C17H19F4N5O/c1-16(2)9-25(8-7-12(16)22)15(27)13-14(17(19,20)21)26(24-23-13)11-6-4-3-5-10(11)18/h3-6,12H,7-9,22H2,1-2H3
InChIKeyZWIUJORTVXSWKS-UHFFFAOYSA-N
XLogP2.62
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166084
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 120815818
[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541373
1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 166297039
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
CID 120817403
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 120820021
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 120817432
N-(2-amino-2-methylpropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119629360
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(tetrazol-1-yl)phenyl]methanone
CID 120814501
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120819229
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-3-fluorophenyl)methanone
CID 120814331
N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119407882

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone (CID 120819897) is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone is CC1(C)CN(C(=O)c2nnn(-c3ccccc3F)c2C(F)(F)F)CCC1N.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone?
The InChIKey is ZWIUJORTVXSWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N5O/c1-16(2)9-25(8-7-12(16)22)15(27)13-14(17(19,20)21)26(24-23-13)11-6-4-3-5-10(11)18/h3-6,12H,7-9,22H2,1-2H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone has a molecular weight of 385.37 g/mol, XLogP of 2.62, 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-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone is sourced from PubChem (CID 120819897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).