2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate

C17H21F3N2O3 — CID 32812975

IUPAC2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c(C)c1
InChIInChI=1S/C17H21F3N2O3/c1-11-3-4-14(12(2)9-11)21-15(23)13-5-7-22(8-6-13)16(24)25-10-17(18,19)20/h3-4,9,13H,5-8,10H2,1-2H3,(H,21,23)
InChIKeyDYFRQLUYBCJHFN-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.65
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 32812975) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID32812975
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c(C)c1
InChIInChI=1S/C17H21F3N2O3/c1-11-3-4-14(12(2)9-11)21-15(23)13-5-7-22(8-6-13)16(24)25-10-17(18,19)20/h3-4,9,13H,5-8,10H2,1-2H3,(H,21,23)
InChIKeyDYFRQLUYBCJHFN-UHFFFAOYSA-N
XLogP3.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
2,2,2-trifluoroethyl 4-[[5-(diethylsulfamoyl)-2,3-dimethylphenyl]carbamoyl]piperidine-1-carboxylate
CID 24586987
N-(2,4-dimethylphenyl)cyclopropanecarboxamide
CID 5066654
diethyl 5-[[1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46563536
N-(2,4-dimethylphenyl)-1-pentanoylpiperidine-4-carboxamide
CID 113006355
2,2,2-trifluoroethyl 4-[(4-methylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 46680590
methyl 4-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 113008293
N-(2,4-dimethylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027084
ethyl 4-[(2,4-dimethylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 3865225
N-[4-methyl-2-(trifluoromethyl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 172888872
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
2,2,2-trifluoroethyl 4-[(2-methoxydibenzofuran-3-yl)carbamoyl]piperidine-1-carboxylate
CID 46680459

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate (CID 32812975) is 2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate is Cc1ccc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c(C)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is DYFRQLUYBCJHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-11-3-4-14(12(2)9-11)21-15(23)13-5-7-22(8-6-13)16(24)25-10-17(18,19)20/h3-4,9,13H,5-8,10H2,1-2H3,(H,21,23).
What are the key properties of 2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 32812975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).