2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C22H20F3N3O — CID 139360598

IUPAC2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nccn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H20F3N3O/c1-14(11-20-26-9-10-27(20)2)15-5-3-6-16(12-15)28-13-18-17(21(28)29)7-4-8-19(18)22(23,24)25/h3-10,12,14H,11,13H2,1-2H3/t14-/m1/s1
InChIKeyWJCARDRWLYFKTL-CQSZACIVSA-N
MW399.42 g/mol
LogP4.95
Rot. Bonds4

About 2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360598) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360598
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nccn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H20F3N3O/c1-14(11-20-26-9-10-27(20)2)15-5-3-6-16(12-15)28-13-18-17(21(28)29)7-4-8-19(18)22(23,24)25/h3-10,12,14H,11,13H2,1-2H3/t14-/m1/s1
InChIKeyWJCARDRWLYFKTL-CQSZACIVSA-N
XLogP4.95
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360598) is 2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nccn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is WJCARDRWLYFKTL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-14(11-20-26-9-10-27(20)2)15-5-3-6-16(12-15)28-13-18-17(21(28)29)7-4-8-19(18)22(23,24)25/h3-10,12,14H,11,13H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 399.42 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-1-(1-methylimidazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).