2-[3-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C25H25F3N4O — CID 139350498

IUPAC2-[3-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(Cc1nncn1C)c1cc(C2CCC2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C25H25F3N4O/c1-15(9-23-30-29-14-31(23)2)17-10-18(16-5-3-6-16)12-19(11-17)32-13-21-20(24(32)33)7-4-8-22(21)25(26,27)28/h4,7-8,10-12,14-16H,3,5-6,9,13H2,1-2H3
InChIKeyYNXTZZXCVHTYQJ-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.61
Rot. Bonds5

About 2-[3-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350498) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[3-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350498
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name2-[3-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(Cc1nncn1C)c1cc(C2CCC2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C25H25F3N4O/c1-15(9-23-30-29-14-31(23)2)17-10-18(16-5-3-6-16)12-19(11-17)32-13-21-20(24(32)33)7-4-8-22(21)25(26,27)28/h4,7-8,10-12,14-16H,3,5-6,9,13H2,1-2H3
InChIKeyYNXTZZXCVHTYQJ-UHFFFAOYSA-N
XLogP5.61
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-cyclobutyl-5-[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-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350498) is 2-[3-cyclobutyl-5-[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-cyclobutyl-5-[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-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(Cc1nncn1C)c1cc(C2CCC2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YNXTZZXCVHTYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-15(9-23-30-29-14-31(23)2)17-10-18(16-5-3-6-16)12-19(11-17)32-13-21-20(24(32)33)7-4-8-22(21)25(26,27)28/h4,7-8,10-12,14-16H,3,5-6,9,13H2,1-2H3.
What are the key properties of 2-[3-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 454.50 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclobutyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).