4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C22H21F3N2O4 — CID 43815916

IUPAC4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H21F3N2O4/c23-22(24,25)16-3-1-2-4-17(16)26-21(29)27-9-7-14(8-10-27)20(28)15-5-6-18-19(13-15)31-12-11-30-18/h1-6,13-14H,7-12H2,(H,26,29)
InChIKeyCBULWXKYNLOBCI-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.60
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 43815916) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID43815916
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H21F3N2O4/c23-22(24,25)16-3-1-2-4-17(16)26-21(29)27-9-7-14(8-10-27)20(28)15-5-6-18-19(13-15)31-12-11-30-18/h1-6,13-14H,7-12H2,(H,26,29)
InChIKeyCBULWXKYNLOBCI-UHFFFAOYSA-N
XLogP4.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 43815916) is 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is CBULWXKYNLOBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c23-22(24,25)16-3-1-2-4-17(16)26-21(29)27-9-7-14(8-10-27)20(28)15-5-6-18-19(13-15)31-12-11-30-18/h1-6,13-14H,7-12H2,(H,26,29).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 434.41 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 43815916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).