ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate

C23H25F3N2O3 — CID 45233521

IUPACethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C23H25F3N2O3/c1-2-31-20(29)22(15-17-9-4-3-5-10-17)13-8-14-28(16-22)21(30)27-19-12-7-6-11-18(19)23(24,25)26/h3-7,9-12H,2,8,13-16H2,1H3,(H,27,30)
InChIKeyOHRJDTRHYGERON-UHFFFAOYSA-N
MW434.46 g/mol
LogP5.13
Rot. Bonds5

About ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate

ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate (PubChem CID 45233521) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
PubChem CID45233521
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Nameethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C23H25F3N2O3/c1-2-31-20(29)22(15-17-9-4-3-5-10-17)13-8-14-28(16-22)21(30)27-19-12-7-6-11-18(19)23(24,25)26/h3-7,9-12H,2,8,13-16H2,1H3,(H,27,30)
InChIKeyOHRJDTRHYGERON-UHFFFAOYSA-N
XLogP5.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate (CID 45233521) is ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1.
What is the InChIKey of ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate?
The InChIKey is OHRJDTRHYGERON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-2-31-20(29)22(15-17-9-4-3-5-10-17)13-8-14-28(16-22)21(30)27-19-12-7-6-11-18(19)23(24,25)26/h3-7,9-12H,2,8,13-16H2,1H3,(H,27,30).
What are the key properties of ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate?
ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate has a molecular weight of 434.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 45233521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).