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

C18H20F3N4O2+ — CID 2466508

IUPAC(2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
SMILESCCOc1ncccc1C(=O)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C18H19F3N4O2/c1-2-27-16-14(4-3-7-22-16)17(26)25-10-8-24(9-11-25)15-6-5-13(12-23-15)18(19,20)21/h3-7,12H,2,8-11H2,1H3/p+1
InChIKeyCLHCXXPJROCMEN-UHFFFAOYSA-O
MW381.38 g/mol
LogP2.28
Rot. Bonds4

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

(2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone (PubChem CID 2466508) has the molecular formula C18H20F3N4O2+ and a molecular weight of 381.38 g/mol. Its IUPAC name is (2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
PubChem CID2466508
Molecular FormulaC18H20F3N4O2+
Molecular Weight381.38 g/mol
Exact Mass381.15
IUPAC Name(2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
SMILESCCOc1ncccc1C(=O)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C18H19F3N4O2/c1-2-27-16-14(4-3-7-22-16)17(26)25-10-8-24(9-11-25)15-6-5-13(12-23-15)18(19,20)21/h3-7,12H,2,8-11H2,1H3/p+1
InChIKeyCLHCXXPJROCMEN-UHFFFAOYSA-O
XLogP2.28
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

2-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethoxy]benzamide
CID 9089580
(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2549026
3-cyclopentyl-1-[4-(2-ethoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 134020986
(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2671292
[4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 2114420
(2-ethoxy-3-pyridinyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622980
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-ethoxypyridine-3-carbonyl)morpholine-2-carboxylic acid
CID 119239609
[4-(2-ethoxyphenyl)piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 134062153
N-cyclopropyl-2-[4-(2-ethoxypyridine-3-carbonyl)piperazin-1-yl]propanamide
CID 51299542
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2453088
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 70780005

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone (CID 2466508) is (2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone is CCOc1ncccc1C(=O)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of (2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
The InChIKey is CLHCXXPJROCMEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19F3N4O2/c1-2-27-16-14(4-3-7-22-16)17(26)25-10-8-24(9-11-25)15-6-5-13(12-23-15)18(19,20)21/h3-7,12H,2,8-11H2,1H3/p+1.
What are the key properties of (2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone?
(2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone has a molecular weight of 381.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 2466508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).