N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C22H21F3N2O3 — CID 171904144

IUPACN-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc2c(c1)COC2)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)18-9-8-17(20(28)26-18)21(29)27-19(13-4-2-1-3-5-13)14-6-7-15-11-30-12-16(15)10-14/h1-7,10,17-19H,8-9,11-12H2,(H,26,28)(H,27,29)
InChIKeyTUGFFNKMVBCLTK-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.38
Rot. Bonds4

About N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171904144) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171904144
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC NameN-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc2c(c1)COC2)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)18-9-8-17(20(28)26-18)21(29)27-19(13-4-2-1-3-5-13)14-6-7-15-11-30-12-16(15)10-14/h1-7,10,17-19H,8-9,11-12H2,(H,26,28)(H,27,29)
InChIKeyTUGFFNKMVBCLTK-UHFFFAOYSA-N
XLogP3.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171904144) is N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is O=C(NC(c1ccccc1)c1ccc2c(c1)COC2)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is TUGFFNKMVBCLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c23-22(24,25)18-9-8-17(20(28)26-18)21(29)27-19(13-4-2-1-3-5-13)14-6-7-15-11-30-12-16(15)10-14/h1-7,10,17-19H,8-9,11-12H2,(H,26,28)(H,27,29).
What are the key properties of N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydro-2-benzofuran-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171904144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).