5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one

C20H20F3N3O — CID 167300425

IUPAC5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)ccc21
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)14-7-9-26(10-8-14)17-4-1-15(2-5-17)25-16-3-6-18-13(11-16)12-24-19(18)27/h1-6,11,14,25H,7-10,12H2,(H,24,27)
InChIKeyLOVSJJQIDJUBKS-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.45
Rot. Bonds3

About 5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one

5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one (PubChem CID 167300425) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one
PubChem CID167300425
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)ccc21
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)14-7-9-26(10-8-14)17-4-1-15(2-5-17)25-16-3-6-18-13(11-16)12-24-19(18)27/h1-6,11,14,25H,7-10,12H2,(H,24,27)
InChIKeyLOVSJJQIDJUBKS-UHFFFAOYSA-N
XLogP4.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one
CID 167300242
N-phenyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166061952
2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one
CID 167300255
2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one
CID 167300444
1-methyl-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]indazol-5-amine
CID 167300671
2-amino-N-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]benzamide
CID 167299959
2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide
CID 168752895
7-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 167300326
2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde
CID 167300445
3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one
CID 167300693
N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 168752889
tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate
CID 171615105

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one (CID 167300425) is 5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)ccc21.
What is the InChIKey of 5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one?
The InChIKey is LOVSJJQIDJUBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c21-20(22,23)14-7-9-26(10-8-14)17-4-1-15(2-5-17)25-16-3-6-18-13(11-16)12-24-19(18)27/h1-6,11,14,25H,7-10,12H2,(H,24,27).
What are the key properties of 5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one?
5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one has a molecular weight of 375.39 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 167300425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).