(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone

C19H21F3N3O3+ — CID 2671292

IUPAC(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c1
InChIInChI=1S/C19H20F3N3O3/c1-27-15-9-13(10-16(11-15)28-2)18(26)25-7-5-24(6-8-25)17-4-3-14(12-23-17)19(20,21)22/h3-4,9-12H,5-8H2,1-2H3/p+1
InChIKeyDFTNUIJYZCXHLP-UHFFFAOYSA-O
MW396.39 g/mol
LogP2.50
Rot. Bonds4

About (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone (PubChem CID 2671292) has the molecular formula C19H21F3N3O3+ and a molecular weight of 396.39 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
PubChem CID2671292
Molecular FormulaC19H21F3N3O3+
Molecular Weight396.39 g/mol
Exact Mass396.15
IUPAC Name(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c1
InChIInChI=1S/C19H20F3N3O3/c1-27-15-9-13(10-16(11-15)28-2)18(26)25-7-5-24(6-8-25)17-4-3-14(12-23-17)19(20,21)22/h3-4,9-12H,5-8H2,1-2H3/p+1
InChIKeyDFTNUIJYZCXHLP-UHFFFAOYSA-O
XLogP2.50
TPSA56.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2549026
(E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 8504188
(3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 8504178
(2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2466508
1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 2671608
[4-(2,4-difluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113079869
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971609
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2453088
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 7292437
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055264
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 32823717

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone (CID 2671292) is (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
The InChIKey is DFTNUIJYZCXHLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20F3N3O3/c1-27-15-9-13(10-16(11-15)28-2)18(26)25-7-5-24(6-8-25)17-4-3-14(12-23-17)19(20,21)22/h3-4,9-12H,5-8H2,1-2H3/p+1.
What are the key properties of (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone has a molecular weight of 396.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 2671292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).