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

C18H18F3N4O3+ — CID 8504178

IUPAC(3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17F3N4O3/c1-12-10-13(2-4-15(12)25(27)28)17(26)24-8-6-23(7-9-24)16-5-3-14(11-22-16)18(19,20)21/h2-5,10-11H,6-9H2,1H3/p+1
InChIKeyOIUZHTXQTKXUCD-UHFFFAOYSA-O
MW395.36 g/mol
LogP2.70
Rot. Bonds3

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

(3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone (PubChem CID 8504178) has the molecular formula C18H18F3N4O3+ and a molecular weight of 395.36 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
PubChem CID8504178
Molecular FormulaC18H18F3N4O3+
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Name(3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17F3N4O3/c1-12-10-13(2-4-15(12)25(27)28)17(26)24-8-6-23(7-9-24)16-5-3-14(11-22-16)18(19,20)21/h2-5,10-11H,6-9H2,1H3/p+1
InChIKeyOIUZHTXQTKXUCD-UHFFFAOYSA-O
XLogP2.70
TPSA80.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2549026
(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2671292
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(3-methyl-4-nitrophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108731825
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone
CID 7176592
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde
CID 9184212

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone (CID 8504178) is (3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
The InChIKey is OIUZHTXQTKXUCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17F3N4O3/c1-12-10-13(2-4-15(12)25(27)28)17(26)24-8-6-23(7-9-24)16-5-3-14(11-22-16)18(19,20)21/h2-5,10-11H,6-9H2,1H3/p+1.
What are the key properties of (3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
(3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone has a molecular weight of 395.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 8504178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).