N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide

C23H28F3N3O2 — CID 56525832

IUPACN-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(CC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)CC1
InChIInChI=1S/C23H28F3N3O2/c1-15-12-21(16(2)29(15)20-7-5-6-18(13-20)23(24,25)26)22(31)14-28-10-8-19(9-11-28)27(4)17(3)30/h5-7,12-13,19H,8-11,14H2,1-4H3
InChIKeyIAICXDVBYXJYQF-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.24
Rot. Bonds5

About N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide

N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 56525832) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide
PubChem CID56525832
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC NameN-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(CC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)CC1
InChIInChI=1S/C23H28F3N3O2/c1-15-12-21(16(2)29(15)20-7-5-6-18(13-20)23(24,25)26)22(31)14-28-10-8-19(9-11-28)27(4)17(3)30/h5-7,12-13,19H,8-11,14H2,1-4H3
InChIKeyIAICXDVBYXJYQF-UHFFFAOYSA-N
XLogP4.24
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
CID 8864933
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827407
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508151
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate
CID 51429787
N-(1-ethylpiperidin-4-yl)-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 86989029
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 31931671
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 26057691
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46639690
2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone
CID 123702053
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3617765
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55358864
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46818899

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide (CID 56525832) is N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide is CC(=O)N(C)C1CCN(CC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)CC1.
What is the InChIKey of N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is IAICXDVBYXJYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-15-12-21(16(2)29(15)20-7-5-6-18(13-20)23(24,25)26)22(31)14-28-10-8-19(9-11-28)27(4)17(3)30/h5-7,12-13,19H,8-11,14H2,1-4H3.
What are the key properties of N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide?
N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 435.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 56525832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).