(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone

C19H21F3N3O+ — CID 2549026

IUPAC(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c(C)c1
InChIInChI=1S/C19H20F3N3O/c1-13-3-5-16(14(2)11-13)18(26)25-9-7-24(8-10-25)17-6-4-15(12-23-17)19(20,21)22/h3-6,11-12H,7-10H2,1-2H3/p+1
InChIKeyJQZXAFCQUPVNCR-UHFFFAOYSA-O
MW364.39 g/mol
LogP3.10
Rot. Bonds2

About (2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone

(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone (PubChem CID 2549026) has the molecular formula C19H21F3N3O+ and a molecular weight of 364.39 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
PubChem CID2549026
Molecular FormulaC19H21F3N3O+
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c(C)c1
InChIInChI=1S/C19H20F3N3O/c1-13-3-5-16(14(2)11-13)18(26)25-9-7-24(8-10-25)17-6-4-15(12-23-17)19(20,21)22/h3-6,11-12H,7-10H2,1-2H3/p+1
InChIKeyJQZXAFCQUPVNCR-UHFFFAOYSA-O
XLogP3.10
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 8504178
(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2671292
(2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2466508
[4-(2-hydroxy-4-methylbenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 38583412
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
(2,4-dimethylphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121053795
(2,4-dimethylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 925290
(2,4-dimethylphenyl)-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 70702764
(2,4-dimethylphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699055
1-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethyl]pyridin-2-one
CID 8851391

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone (CID 2549026) is (2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
The InChIKey is JQZXAFCQUPVNCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20F3N3O/c1-13-3-5-16(14(2)11-13)18(26)25-9-7-24(8-10-25)17-6-4-15(12-23-17)19(20,21)22/h3-6,11-12H,7-10H2,1-2H3/p+1.
What are the key properties of (2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone has a molecular weight of 364.39 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 2549026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).