4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

C21H16F6N4O — CID 139349910

IUPAC4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
SMILESCn1cnnc1C(F)(F)C(C)(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H16F6N4O/c1-19(22,20(23,24)18-29-28-11-30(18)2)12-5-3-6-13(9-12)31-10-15-14(17(31)32)7-4-8-16(15)21(25,26)27/h3-9,11H,10H2,1-2H3
InChIKeyIKTAMUFZWOJDMZ-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.97
Rot. Bonds4

About 4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 139349910) has the molecular formula C21H16F6N4O and a molecular weight of 454.37 g/mol. Its IUPAC name is 4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
PubChem CID139349910
Molecular FormulaC21H16F6N4O
Molecular Weight454.37 g/mol
Exact Mass454.12
IUPAC Name4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
SMILESCn1cnnc1C(F)(F)C(C)(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C21H16F6N4O/c1-19(22,20(23,24)18-29-28-11-30(18)2)12-5-3-6-13(9-12)31-10-15-14(17(31)32)7-4-8-16(15)21(25,26)27/h3-9,11H,10H2,1-2H3
InChIKeyIKTAMUFZWOJDMZ-UHFFFAOYSA-N
XLogP4.97
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-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

Related Compounds

Cbl-b-IN-3
CID 155449671
3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324532
2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869060
Cbl-b-IN-11
CID 164869105
Cbl-b-IN-10
CID 164869205
US9290457, Example 1.73
CID 124081353
US9290457, Example 1.74
CID 124081354
US9290457, Example 1.79
CID 124081358
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190644
6-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190697
6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190728
(3R)-4,4-difluoro-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-3-carbonitrile
CID 155190791

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (CID 139349910) is 4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is Cn1cnnc1C(F)(F)C(C)(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
The InChIKey is IKTAMUFZWOJDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O/c1-19(22,20(23,24)18-29-28-11-30(18)2)12-5-3-6-13(9-12)31-10-15-14(17(31)32)7-4-8-16(15)21(25,26)27/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 454.37 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 139349910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).