2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one

C27H26F3N3O — CID 167300255

IUPAC2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one
SMILESO=C1c2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc2CN1Cc1ccccc1
InChIInChI=1S/C27H26F3N3O/c28-27(29,30)21-12-14-32(15-13-21)24-9-6-22(7-10-24)31-23-8-11-25-20(16-23)18-33(26(25)34)17-19-4-2-1-3-5-19/h1-11,16,21,31H,12-15,17-18H2
InChIKeyLXCIKOFITZONQY-UHFFFAOYSA-N
MW465.52 g/mol
LogP6.36
Rot. Bonds5

About 2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one

2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one (PubChem CID 167300255) has the molecular formula C27H26F3N3O and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one
PubChem CID167300255
Molecular FormulaC27H26F3N3O
Molecular Weight465.52 g/mol
Exact Mass465.20
IUPAC Name2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one
SMILESO=C1c2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc2CN1Cc1ccccc1
InChIInChI=1S/C27H26F3N3O/c28-27(29,30)21-12-14-32(15-13-21)24-9-6-22(7-10-24)31-23-8-11-25-20(16-23)18-33(26(25)34)17-19-4-2-1-3-5-19/h1-11,16,21,31H,12-15,17-18H2
InChIKeyLXCIKOFITZONQY-UHFFFAOYSA-N
XLogP6.36
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166061952
5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one
CID 167300425
2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid
CID 90153148
N-(2-benzyl-1-oxo-3H-isoindol-5-yl)-4-(trifluoromethyl)benzamide
CID 58708248
1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one
CID 167300242
N-(2-benzyl-1-oxo-3H-isoindol-5-yl)-2-cyclopentylacetamide
CID 58707585
2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide
CID 168752895
1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide
CID 166062233
2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one
CID 167300444
2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde
CID 167300445
3-(2-oxopyrrolidin-1-yl)-N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]propanamide
CID 166062263
2-amino-N-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]benzamide
CID 167299959

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one (CID 167300255) is 2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one is O=C1c2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc2CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one?
The InChIKey is LXCIKOFITZONQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O/c28-27(29,30)21-12-14-32(15-13-21)24-9-6-22(7-10-24)31-23-8-11-25-20(16-23)18-33(26(25)34)17-19-4-2-1-3-5-19/h1-11,16,21,31H,12-15,17-18H2.
What are the key properties of 2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one?
2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one has a molecular weight of 465.52 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one is sourced from PubChem (CID 167300255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).