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

C18H22F4N2O — CID 165378939

IUPAC6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(CN3CCC(F)CC3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C18H22F4N2O/c1-11(2)24-10-15-14(17(24)25)7-12(8-16(15)18(20,21)22)9-23-5-3-13(19)4-6-23/h7-8,11,13H,3-6,9-10H2,1-2H3
InChIKeyUNHFZKGJDNPEDG-UHFFFAOYSA-N
MW358.38 g/mol
LogP4.00
Rot. Bonds3

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

6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165378939) has the molecular formula C18H22F4N2O and a molecular weight of 358.38 g/mol. Its IUPAC name is 6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165378939
Molecular FormulaC18H22F4N2O
Molecular Weight358.38 g/mol
Exact Mass358.17
IUPAC Name6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(CN3CCC(F)CC3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C18H22F4N2O/c1-11(2)24-10-15-14(17(24)25)7-12(8-16(15)18(20,21)22)9-23-5-3-13(19)4-6-23/h7-8,11,13H,3-6,9-10H2,1-2H3
InChIKeyUNHFZKGJDNPEDG-UHFFFAOYSA-N
XLogP4.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378618
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378724
6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379126
6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360231
6-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379188
6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324550
6-(1-imidazol-1-ylethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379221
6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360441
6-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-(1,1-difluoro-2-hydroxyethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[1-(4-fluoro-4-methylpiperidin-1-yl)ethyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(4-fluoropyrrolidin-3-yl)-methylamino]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(3-fluoropyrrolidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one;6-[1-(3-fluoropyrrolidin-1-yl)propyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167650036
6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379239
6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 155449752
6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 175947754

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165378939) is 6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)N1Cc2c(cc(CN3CCC(F)CC3)cc2C(F)(F)F)C1=O.
What is the InChIKey of 6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is UNHFZKGJDNPEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N2O/c1-11(2)24-10-15-14(17(24)25)7-12(8-16(15)18(20,21)22)9-23-5-3-13(19)4-6-23/h7-8,11,13H,3-6,9-10H2,1-2H3.
What are the key properties of 6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 358.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165378939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).