N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C21H22F3N3O3 — CID 86900302

IUPACN-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(Nc1cccc(-c2ccc3c(c2)OCCO3)n1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)13-27-8-6-14(7-9-27)20(28)26-19-3-1-2-16(25-19)15-4-5-17-18(12-15)30-11-10-29-17/h1-5,12,14H,6-11,13H2,(H,25,26,28)
InChIKeyDFBQJLWQDGQQSJ-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.73
Rot. Bonds4

About N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 86900302) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID86900302
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC NameN-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(Nc1cccc(-c2ccc3c(c2)OCCO3)n1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)13-27-8-6-14(7-9-27)20(28)26-19-3-1-2-16(25-19)15-4-5-17-18(12-15)30-11-10-29-17/h1-5,12,14H,6-11,13H2,(H,25,26,28)
InChIKeyDFBQJLWQDGQQSJ-UHFFFAOYSA-N
XLogP3.73
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 86900302) is N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is O=C(Nc1cccc(-c2ccc3c(c2)OCCO3)n1)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is DFBQJLWQDGQQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c22-21(23,24)13-27-8-6-14(7-9-27)20(28)26-19-3-1-2-16(25-19)15-4-5-17-18(12-15)30-11-10-29-17/h1-5,12,14H,6-11,13H2,(H,25,26,28).
What are the key properties of N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 86900302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).