N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide

C22H31F3N2O3 — CID 26411660

IUPACN-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide
SMILESCOCCN1CCC(CN(C[C@H]2CCCO2)C(=O)Cc2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C22H31F3N2O3/c1-29-12-10-26-8-6-16(7-9-26)14-27(15-17-3-2-11-30-17)21(28)13-18-19(23)4-5-20(24)22(18)25/h4-5,16-17H,2-3,6-15H2,1H3/t17-/m1/s1
InChIKeyOQSZXAGZPHZMSR-QGZVFWFLSA-N
MW428.50 g/mol
LogP3.01
Rot. Bonds9

About N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide

N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide (PubChem CID 26411660) has the molecular formula C22H31F3N2O3 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide
PubChem CID26411660
Molecular FormulaC22H31F3N2O3
Molecular Weight428.50 g/mol
Exact Mass428.23
IUPAC NameN-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide
SMILESCOCCN1CCC(CN(C[C@H]2CCCO2)C(=O)Cc2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C22H31F3N2O3/c1-29-12-10-26-8-6-16(7-9-26)14-27(15-17-3-2-11-30-17)21(28)13-18-19(23)4-5-20(24)22(18)25/h4-5,16-17H,2-3,6-15H2,1H3/t17-/m1/s1
InChIKeyOQSZXAGZPHZMSR-QGZVFWFLSA-N
XLogP3.01
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Fluorophenyl)-1-(morpholin-4-yl)ethan-1-one
CID 798469
2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3148058
2-(2-Methylphenyl)-1-[4-(oxolan-2-ylcarbonyl)piperazinyl]ethan-1-one
CID 6465369
2-(4-Methylphenyl)-1-[4-(oxolan-2-ylcarbonyl)piperazinyl]ethan-1-one
CID 6471054
4-[(3-Fluorophenyl)acetyl]morpholine
CID 839323
1-(2,6-Dimethylmorpholin-4-yl)-2,2-diphenylethanone
CID 2961610
2-(4-Fluorophenyl)-N-{2-[4-(2-methoxyethyl)piperidin-1-YL]-2-oxoethyl}-N-methylacetamide
CID 53151074
4-[(2-Fluorophenyl)acetyl]morpholine
CID 25639235
1-(2,6-Dimethylmorpholin-4-yl)-2-(4-fluorophenyl)ethanone
CID 4463578
2-(4-fluorophenyl)-N-((1-(2-methoxyethyl)piperidin-4-yl)methyl)acetamide
CID 16895534
2-(2-Fluorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 42910678
N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(4-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)acetamide
CID 45169359

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide?
The IUPAC name of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide (CID 26411660) is N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide?
The canonical SMILES for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide is COCCN1CCC(CN(C[C@H]2CCCO2)C(=O)Cc2c(F)ccc(F)c2F)CC1.
What is the InChIKey of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide?
The InChIKey is OQSZXAGZPHZMSR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31F3N2O3/c1-29-12-10-26-8-6-16(7-9-26)14-27(15-17-3-2-11-30-17)21(28)13-18-19(23)4-5-20(24)22(18)25/h4-5,16-17H,2-3,6-15H2,1H3/t17-/m1/s1.
What are the key properties of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide?
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide has a molecular weight of 428.50 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide is sourced from PubChem (CID 26411660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).