6-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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

C28H28F6N6O — CID 139350279

IUPAC6-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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
SMILESCN1C2CCC1CN(c1cc3c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c4nncn4C)c1)C3=O)C2
InChIInChI=1S/C28H28F6N6O/c1-26(29,27(30,31)25-36-35-15-37(25)2)16-5-4-6-17(9-16)40-14-22-21(24(40)41)10-20(11-23(22)28(32,33)34)39-12-18-7-8-19(13-39)38(18)3/h4-6,9-11,15,18-19H,7-8,12-14H2,1-3H3/t18?,19?,26-/m1/s1
InChIKeyUEVHOVINLRBTKK-LJLLCPEMSA-N
MW578.56 g/mol
LogP5.25
Rot. Bonds5

About 6-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 139350279) has the molecular formula C28H28F6N6O and a molecular weight of 578.56 g/mol. Its IUPAC name is 6-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 CID139350279
Molecular FormulaC28H28F6N6O
Molecular Weight578.56 g/mol
Exact Mass578.22
IUPAC Name6-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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
SMILESCN1C2CCC1CN(c1cc3c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c4nncn4C)c1)C3=O)C2
InChIInChI=1S/C28H28F6N6O/c1-26(29,27(30,31)25-36-35-15-37(25)2)16-5-4-6-17(9-16)40-14-22-21(24(40)41)10-20(11-23(22)28(32,33)34)39-12-18-7-8-19(13-39)38(18)3/h4-6,9-11,15,18-19H,7-8,12-14H2,1-3H3/t18?,19?,26-/m1/s1
InChIKeyUEVHOVINLRBTKK-LJLLCPEMSA-N
XLogP5.25
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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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Frequently Asked Questions

What is the IUPAC name of 6-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 139350279) is 6-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 CN1C2CCC1CN(c1cc3c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c4nncn4C)c1)C3=O)C2.
What is the InChIKey of 6-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 UEVHOVINLRBTKK-LJLLCPEMSA-N. The full InChI is InChI=1S/C28H28F6N6O/c1-26(29,27(30,31)25-36-35-15-37(25)2)16-5-4-6-17(9-16)40-14-22-21(24(40)41)10-20(11-23(22)28(32,33)34)39-12-18-7-8-19(13-39)38(18)3/h4-6,9-11,15,18-19H,7-8,12-14H2,1-3H3/t18?,19?,26-/m1/s1.
What are the key properties of 6-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 578.56 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 139350279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).