(3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone

C18H21F3N6O — CID 120998025

IUPAC(3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
SMILESO=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)14-3-1-2-4-16(14)27-12-15(23-24-27)17(28)26-8-5-13(11-26)25-9-6-22-7-10-25/h1-4,12-13,22H,5-11H2
InChIKeyCLTBTCITOLJCAU-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.41
Rot. Bonds3

About (3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone

(3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone (PubChem CID 120998025) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is (3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
PubChem CID120998025
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name(3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
SMILESO=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)14-3-1-2-4-16(14)27-12-15(23-24-27)17(28)26-8-5-13(11-26)25-9-6-22-7-10-25/h1-4,12-13,22H,5-11H2
InChIKeyCLTBTCITOLJCAU-UHFFFAOYSA-N
XLogP1.41
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995802
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 120820021
[4-(ethylaminomethyl)piperidin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 119648240
5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122118632
N-propyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxamide
CID 112819537
(1-phenylpyrazol-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996125
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 120997643
(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120995892
[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561385
(2-phenyltriazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995171
N-(piperidin-3-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119464473
N-(2-methylpiperidin-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 120599354

Frequently Asked Questions

What is the IUPAC name of (3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The IUPAC name of (3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone (CID 120998025) is (3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone.
What is the SMILES notation for (3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The canonical SMILES for (3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone is O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The InChIKey is CLTBTCITOLJCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c19-18(20,21)14-3-1-2-4-16(14)27-12-15(23-24-27)17(28)26-8-5-13(11-26)25-9-6-22-7-10-25/h1-4,12-13,22H,5-11H2.
What are the key properties of (3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
(3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone has a molecular weight of 394.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone is sourced from PubChem (CID 120998025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).