[3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate

C21H21F3N2O4 — CID 155757199

IUPAC[3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(C(=C2CCNCC2)c2cccnc2OC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C21H21F3N2O4/c1-28-16-6-5-14(12-17(16)29-2)18(13-7-10-25-11-8-13)15-4-3-9-26-19(15)30-20(27)21(22,23)24/h3-6,9,12,25H,7-8,10-11H2,1-2H3
InChIKeySLPPSHXFDGXUIZ-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.75
Rot. Bonds5

About [3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate

[3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 155757199) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is [3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate
PubChem CID155757199
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name[3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(C(=C2CCNCC2)c2cccnc2OC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C21H21F3N2O4/c1-28-16-6-5-14(12-17(16)29-2)18(13-7-10-25-11-8-13)15-4-3-9-26-19(15)30-20(27)21(22,23)24/h3-6,9,12,25H,7-8,10-11H2,1-2H3
InChIKeySLPPSHXFDGXUIZ-UHFFFAOYSA-N
XLogP3.75
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

(3,4-dimethoxyphenyl)-(2-methoxy-3-pyridinyl)methanone
CID 115605036
1-[4-[(2-methoxyphenyl)-piperidin-4-ylidenemethyl]phenyl]ethanone
CID 23383783
[3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
CID 140530205
4-[[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethylidene]piperidine
CID 152605526
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
(3,4-dimethoxyphenyl)-[2-[2-(ethylamino)ethoxy]-3-pyridinyl]methanone
CID 139666648
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
N-(3,4-dimethoxyphenyl)-2-methoxypyridine-3-carboxamide
CID 84580737
2-(4-amino-2-methoxyphenoxy)pyridine-3-carboxamide
CID 62111132
3-[(3,4-dimethoxyphenyl)-phenylmethylidene]azetidine
CID 150029849
2-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 67232650

Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate (CID 155757199) is [3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate is COc1ccc(C(=C2CCNCC2)c2cccnc2OC(=O)C(F)(F)F)cc1OC.
What is the InChIKey of [3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The InChIKey is SLPPSHXFDGXUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-28-16-6-5-14(12-17(16)29-2)18(13-7-10-25-11-8-13)15-4-3-9-26-19(15)30-20(27)21(22,23)24/h3-6,9,12,25H,7-8,10-11H2,1-2H3.
What are the key properties of [3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate?
[3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 422.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155757199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).