N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C22H18F3N3O2 — CID 155464784

IUPACN-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc2c(c1)CNC2)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)18-9-8-17(20(29)27-18)21(30)28-19(13-4-2-1-3-5-13)14-6-7-15-11-26-12-16(15)10-14/h1-10,19,26H,11-12H2,(H,27,29)(H,28,30)
InChIKeyWKVCSNFMSIASQA-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.52
Rot. Bonds4

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

N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464784) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464784
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC NameN-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc2c(c1)CNC2)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)18-9-8-17(20(29)27-18)21(30)28-19(13-4-2-1-3-5-13)14-6-7-15-11-26-12-16(15)10-14/h1-10,19,26H,11-12H2,(H,27,29)(H,28,30)
InChIKeyWKVCSNFMSIASQA-UHFFFAOYSA-N
XLogP3.52
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[4-[2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]cyclohexyl]prop-2-enamide
CID 44374409
N-[(3,4-dimethylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 42940979
US10550105, Example 24
CID 154825692
N-[cyclohexyl-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464238
N-[[4-(2-methylpropyl)phenyl]-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464240
N-[bis(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464242
N-[2-cyclohexyl-1-(4-methylphenyl)ethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464246
N-[(3-methylphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464270
N-[2,3-dihydro-1H-inden-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464280
2-oxo-N-[phenyl-(3-prop-2-enylphenyl)methyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464292
N-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464343
2-oxo-N-[phenyl-(4-phenylphenyl)methyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464357

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464784) is N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is O=C(NC(c1ccccc1)c1ccc2c(c1)CNC2)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is WKVCSNFMSIASQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c23-22(24,25)18-9-8-17(20(29)27-18)21(30)28-19(13-4-2-1-3-5-13)14-6-7-15-11-26-12-16(15)10-14/h1-10,19,26H,11-12H2,(H,27,29)(H,28,30).
What are the key properties of N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).