1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C21H29F3N2O4 — CID 33228480

IUPAC1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H29F3N2O4/c1-20(2,3)19(28)26-9-7-14(8-10-26)18(27)25-16-13-15(21(22,23)24)5-6-17(16)30-12-11-29-4/h5-6,13-14H,7-12H2,1-4H3,(H,25,27)
InChIKeyYNPSMECSZRPLJO-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.95
Rot. Bonds6

About 1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide

1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 33228480) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID33228480
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H29F3N2O4/c1-20(2,3)19(28)26-9-7-14(8-10-26)18(27)25-16-13-15(21(22,23)24)5-6-17(16)30-12-11-29-4/h5-6,13-14H,7-12H2,1-4H3,(H,25,27)
InChIKeyYNPSMECSZRPLJO-UHFFFAOYSA-N
XLogP3.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropanoyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 30747986
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55522102
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 112765279
N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 18155853
1-(4-chlorobenzoyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26175419
1-(2-phenoxyacetyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55630582
4-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672202
N-(2-butoxyphenyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55906919
1-(cyclopropanecarbonyl)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55336924
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methylpyrazine-2-carboxamide
CID 17439153
N-(5-fluoro-2-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110776584
1-(2,2-dimethylpropanoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 17224335

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 33228480) is 1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide is COCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is YNPSMECSZRPLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O4/c1-20(2,3)19(28)26-9-7-14(8-10-26)18(27)25-16-13-15(21(22,23)24)5-6-17(16)30-12-11-29-4/h5-6,13-14H,7-12H2,1-4H3,(H,25,27).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 33228480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).