6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

C16H18F4N2O — CID 139360441

IUPAC6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1Cc2c(cc(CN3CCC(C)(F)C3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C16H18F4N2O/c1-15(17)3-4-22(9-15)7-10-5-11-12(8-21(2)14(11)23)13(6-10)16(18,19)20/h5-6H,3-4,7-9H2,1-2H3
InChIKeyJNWQMLUIJQIIRC-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.22
Rot. Bonds2

About 6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360441) has the molecular formula C16H18F4N2O and a molecular weight of 330.33 g/mol. Its IUPAC name is 6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360441
Molecular FormulaC16H18F4N2O
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC Name6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1Cc2c(cc(CN3CCC(C)(F)C3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C16H18F4N2O/c1-15(17)3-4-22(9-15)7-10-5-11-12(8-21(2)14(11)23)13(6-10)16(18,19)20/h5-6H,3-4,7-9H2,1-2H3
InChIKeyJNWQMLUIJQIIRC-UHFFFAOYSA-N
XLogP3.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360231
6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378618
6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378939
3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122029468
2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869292
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378724
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869057
6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324550
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411481
6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155435235
4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
CID 174272861
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167404251

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360441) is 6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is CN1Cc2c(cc(CN3CCC(C)(F)C3)cc2C(F)(F)F)C1=O.
What is the InChIKey of 6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is JNWQMLUIJQIIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N2O/c1-15(17)3-4-22(9-15)7-10-5-11-12(8-21(2)14(11)23)13(6-10)16(18,19)20/h5-6H,3-4,7-9H2,1-2H3.
What are the key properties of 6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 330.33 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).