3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

C31H33F3N6O2 — CID 155324537

IUPAC3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C[C@H](C)O1
InChIInChI=1S/C31H33F3N6O2/c1-19-14-39(15-20(2)42-19)16-21-7-25-26(27(8-21)31(32,33)34)17-40(29(25)41)24-6-4-5-23(9-24)30(10-22(11-30)13-35)12-28-37-36-18-38(28)3/h4-9,18-20,22H,10-12,14-17H2,1-3H3/t19-,20+,22?,30?
InChIKeyJYAMUOCSQXLCDG-GPFKDYBUSA-N
MW578.64 g/mol
LogP5.02
Rot. Bonds6

About 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 155324537) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
PubChem CID155324537
Molecular FormulaC31H33F3N6O2
Molecular Weight578.64 g/mol
Exact Mass578.26
IUPAC Name3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C[C@H](C)O1
InChIInChI=1S/C31H33F3N6O2/c1-19-14-39(15-20(2)42-19)16-21-7-25-26(27(8-21)31(32,33)34)17-40(29(25)41)24-6-4-5-23(9-24)30(10-22(11-30)13-35)12-28-37-36-18-38(28)3/h4-9,18-20,22H,10-12,14-17H2,1-3H3/t19-,20+,22?,30?
InChIKeyJYAMUOCSQXLCDG-GPFKDYBUSA-N
XLogP5.02
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-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 155324537) is 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C[C@H](C)O1.
What is the InChIKey of 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is JYAMUOCSQXLCDG-GPFKDYBUSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-19-14-39(15-20(2)42-19)16-21-7-25-26(27(8-21)31(32,33)34)17-40(29(25)41)24-6-4-5-23(9-24)30(10-22(11-30)13-35)12-28-37-36-18-38(28)3/h4-9,18-20,22H,10-12,14-17H2,1-3H3/t19-,20+,22?,30?.
What are the key properties of 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?
3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 578.64 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155324537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).