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

C19H26F3N3O — CID 165378618

IUPAC6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCN1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C19H26F3N3O/c1-4-23-5-7-24(8-6-23)11-14-9-15-16(17(10-14)19(20,21)22)12-25(13(2)3)18(15)26/h9-10,13H,4-8,11-12H2,1-3H3
InChIKeyLUBHKYBPLRDDJJ-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.21
Rot. Bonds4

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

6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165378618) has the molecular formula C19H26F3N3O and a molecular weight of 369.43 g/mol. Its IUPAC name is 6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165378618
Molecular FormulaC19H26F3N3O
Molecular Weight369.43 g/mol
Exact Mass369.20
IUPAC Name6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCN1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C19H26F3N3O/c1-4-23-5-7-24(8-6-23)11-14-9-15-16(17(10-14)19(20,21)22)12-25(13(2)3)18(15)26/h9-10,13H,4-8,11-12H2,1-3H3
InChIKeyLUBHKYBPLRDDJJ-UHFFFAOYSA-N
XLogP3.21
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378939
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-(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-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324550
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
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine
CID 138985674
1-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 118088070
6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 155449752
6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117436557

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165378618) is 6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is CCN1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(C(C)C)C3=O)CC1.
What is the InChIKey of 6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is LUBHKYBPLRDDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O/c1-4-23-5-7-24(8-6-23)11-14-9-15-16(17(10-14)19(20,21)22)12-25(13(2)3)18(15)26/h9-10,13H,4-8,11-12H2,1-3H3.
What are the key properties of 6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 369.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165378618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).