N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C23H23F3N2O3 — CID 171903695

IUPACN-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc2c(c1)CCOC2)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C23H23F3N2O3/c24-23(25,26)19-9-8-18(21(29)27-19)22(30)28-20(14-4-2-1-3-5-14)16-6-7-17-13-31-11-10-15(17)12-16/h1-7,12,18-20H,8-11,13H2,(H,27,29)(H,28,30)
InChIKeyUVYWQIKIZPGQAP-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.42
Rot. Bonds4

About N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903695) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903695
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC NameN-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc2c(c1)CCOC2)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C23H23F3N2O3/c24-23(25,26)19-9-8-18(21(29)27-19)22(30)28-20(14-4-2-1-3-5-14)16-6-7-17-13-31-11-10-15(17)12-16/h1-7,12,18-20H,8-11,13H2,(H,27,29)(H,28,30)
InChIKeyUVYWQIKIZPGQAP-UHFFFAOYSA-N
XLogP3.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.42
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-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903695) is N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is O=C(NC(c1ccccc1)c1ccc2c(c1)CCOC2)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is UVYWQIKIZPGQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c24-23(25,26)19-9-8-18(21(29)27-19)22(30)28-20(14-4-2-1-3-5-14)16-6-7-17-13-31-11-10-15(17)12-16/h1-7,12,18-20H,8-11,13H2,(H,27,29)(H,28,30).
What are the key properties of N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 432.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).