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

C21H17F5N4O — CID 139350062

IUPAC2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)c1nncn1C
InChIInChI=1S/C21H17F5N4O/c1-12(20(22,23)19-28-27-11-29(19)2)13-5-3-6-14(9-13)30-10-16-15(18(30)31)7-4-8-17(16)21(24,25)26/h3-9,11-12H,10H2,1-2H3
InChIKeyPDWLTRFPUGHJDL-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.89
Rot. Bonds4

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

2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350062) has the molecular formula C21H17F5N4O and a molecular weight of 436.38 g/mol. Its IUPAC name is 2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350062
Molecular FormulaC21H17F5N4O
Molecular Weight436.38 g/mol
Exact Mass436.13
IUPAC Name2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)c1nncn1C
InChIInChI=1S/C21H17F5N4O/c1-12(20(22,23)19-28-27-11-29(19)2)13-5-3-6-14(9-13)30-10-16-15(18(30)31)7-4-8-17(16)21(24,25)26/h3-9,11-12H,10H2,1-2H3
InChIKeyPDWLTRFPUGHJDL-UHFFFAOYSA-N
XLogP4.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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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-[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]piperidin-3-yl]acetonitrile
CID 155190835
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350062) is 2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)c1nncn1C.
What is the InChIKey of 2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is PDWLTRFPUGHJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O/c1-12(20(22,23)19-28-27-11-29(19)2)13-5-3-6-14(9-13)30-10-16-15(18(30)31)7-4-8-17(16)21(24,25)26/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 436.38 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).