N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H19F3N2O3 — CID 154737523

IUPACN-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCN(CC(F)(F)F)CC1)C1COc2ccccc2O1
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)10-21-7-5-11(6-8-21)20-15(22)14-9-23-12-3-1-2-4-13(12)24-14/h1-4,11,14H,5-10H2,(H,20,22)
InChIKeyZIKQLTVRPLARTI-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.97
Rot. Bonds3

About N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 154737523) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID154737523
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC NameN-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCN(CC(F)(F)F)CC1)C1COc2ccccc2O1
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)10-21-7-5-11(6-8-21)20-15(22)14-9-23-12-3-1-2-4-13(12)24-14/h1-4,11,14H,5-10H2,(H,20,22)
InChIKeyZIKQLTVRPLARTI-UHFFFAOYSA-N
XLogP1.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 154737523) is N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCN(CC(F)(F)F)CC1)C1COc2ccccc2O1.
What is the InChIKey of N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZIKQLTVRPLARTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c17-16(18,19)10-21-7-5-11(6-8-21)20-15(22)14-9-23-12-3-1-2-4-13(12)24-14/h1-4,11,14H,5-10H2,(H,20,22).
What are the key properties of N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 344.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 154737523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).