[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate

C17H21F3N2O4 — CID 70515248

IUPAC[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate
SMILESCC(=O)Oc1ccc(OCC(F)(F)F)c(C(=O)NCC2CCCCN2)c1
InChIInChI=1S/C17H21F3N2O4/c1-11(23)26-13-5-6-15(25-10-17(18,19)20)14(8-13)16(24)22-9-12-4-2-3-7-21-12/h5-6,8,12,21H,2-4,7,9-10H2,1H3,(H,22,24)
InChIKeySHSQDMBCYWCVAM-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.42
Rot. Bonds6

About [3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate

[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate (PubChem CID 70515248) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is [3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate.

Molecular Properties

Compound Name[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate
PubChem CID70515248
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate
SMILESCC(=O)Oc1ccc(OCC(F)(F)F)c(C(=O)NCC2CCCCN2)c1
InChIInChI=1S/C17H21F3N2O4/c1-11(23)26-13-5-6-15(25-10-17(18,19)20)14(8-13)16(24)22-9-12-4-2-3-7-21-12/h5-6,8,12,21H,2-4,7,9-10H2,1H3,(H,22,24)
InChIKeySHSQDMBCYWCVAM-UHFFFAOYSA-N
XLogP2.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate?
The IUPAC name of [3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate (CID 70515248) is [3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate.
What is the SMILES notation for [3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate?
The canonical SMILES for [3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate is CC(=O)Oc1ccc(OCC(F)(F)F)c(C(=O)NCC2CCCCN2)c1.
What is the InChIKey of [3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate?
The InChIKey is SHSQDMBCYWCVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-11(23)26-13-5-6-15(25-10-17(18,19)20)14(8-13)16(24)22-9-12-4-2-3-7-21-12/h5-6,8,12,21H,2-4,7,9-10H2,1H3,(H,22,24).
What are the key properties of [3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate?
[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate has a molecular weight of 374.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate is sourced from PubChem (CID 70515248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).