6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

C16H17F3N2O3 — CID 139360185

IUPAC6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1CC(O)CN1C(=O)c1cc2c(c(C(F)(F)F)c1)CN(C)C2=O
InChIInChI=1S/C16H17F3N2O3/c1-8-3-10(22)6-21(8)14(23)9-4-11-12(7-20(2)15(11)24)13(5-9)16(17,18)19/h4-5,8,10,22H,3,6-7H2,1-2H3
InChIKeyHFMIVFIXEBFNCD-UHFFFAOYSA-N
MW342.32 g/mol
LogP1.89
Rot. Bonds1

About 6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360185) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360185
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1CC(O)CN1C(=O)c1cc2c(c(C(F)(F)F)c1)CN(C)C2=O
InChIInChI=1S/C16H17F3N2O3/c1-8-3-10(22)6-21(8)14(23)9-4-11-12(7-20(2)15(11)24)13(5-9)16(17,18)19/h4-5,8,10,22H,3,6-7H2,1-2H3
InChIKeyHFMIVFIXEBFNCD-UHFFFAOYSA-N
XLogP1.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360921
6-(2,5-dihydrofuran-3-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360542
6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360231
[3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone
CID 98086105
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360274
6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360656
6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360441
6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350286
[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 99778999
4-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 129480013
ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate
CID 175734181
furan-3-yl-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone;N-propan-2-ylacetamide
CID 143239707

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360185) is 6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is CC1CC(O)CN1C(=O)c1cc2c(c(C(F)(F)F)c1)CN(C)C2=O.
What is the InChIKey of 6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is HFMIVFIXEBFNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-8-3-10(22)6-21(8)14(23)9-4-11-12(7-20(2)15(11)24)13(5-9)16(17,18)19/h4-5,8,10,22H,3,6-7H2,1-2H3.
What are the key properties of 6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 342.32 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).