6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

C27H28F6N6O — CID 162574106

IUPAC6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
SMILESC[C@@H]1CN(C)CCN1c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O
InChIInChI=1S/C27H28F6N6O/c1-16-13-36(3)8-9-38(16)19-11-20-21(22(12-19)27(31,32)33)14-39(23(20)40)18-7-5-6-17(10-18)25(2,28)26(29,30)24-35-34-15-37(24)4/h5-7,10-12,15-16H,8-9,13-14H2,1-4H3/t16-,25-/m1/s1
InChIKeyNSLPTCCCQMTGGM-PUAOIOHZSA-N
MW566.55 g/mol
LogP5.11
Rot. Bonds5

About 6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 162574106) has the molecular formula C27H28F6N6O and a molecular weight of 566.55 g/mol. Its IUPAC name is 6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
PubChem CID162574106
Molecular FormulaC27H28F6N6O
Molecular Weight566.55 g/mol
Exact Mass566.22
IUPAC Name6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
SMILESC[C@@H]1CN(C)CCN1c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O
InChIInChI=1S/C27H28F6N6O/c1-16-13-36(3)8-9-38(16)19-11-20-21(22(12-19)27(31,32)33)14-39(23(20)40)18-7-5-6-17(10-18)25(2,28)26(29,30)24-35-34-15-37(24)4/h5-7,10-12,15-16H,8-9,13-14H2,1-4H3/t16-,25-/m1/s1
InChIKeyNSLPTCCCQMTGGM-PUAOIOHZSA-N
XLogP5.11
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
CID 162574111
6-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
CID 162574119
2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361127
2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178120068
2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360551
6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360790
6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350002
2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 175574425
6-[3-(hydroxymethyl)piperidin-1-yl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 174255570
6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410713
6-ethenyl-2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378602
6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178119557

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-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 6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (CID 162574106) is 6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-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 6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-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 6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is C[C@@H]1CN(C)CCN1c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.
What is the InChIKey of 6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
The InChIKey is NSLPTCCCQMTGGM-PUAOIOHZSA-N. The full InChI is InChI=1S/C27H28F6N6O/c1-16-13-36(3)8-9-38(16)19-11-20-21(22(12-19)27(31,32)33)14-39(23(20)40)18-7-5-6-17(10-18)25(2,28)26(29,30)24-35-34-15-37(24)4/h5-7,10-12,15-16H,8-9,13-14H2,1-4H3/t16-,25-/m1/s1.
What are the key properties of 6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?
6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-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 566.55 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2,4-dimethylpiperazin-1-yl]-4-(trifluoromethyl)-2-[3-[(2R)-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 162574106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).