3-[3-[5-[2-(2-methylmorpholin-4-yl)propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

C32H35F3N6O2 — CID 155321400

IUPAC3-[3-[5-[2-(2-methylmorpholin-4-yl)propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
SMILESCC1CN(C(C)(C)c2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CCO1
InChIInChI=1S/C32H35F3N6O2/c1-20-17-40(8-9-43-20)30(2,3)23-11-25-26(27(12-23)32(33,34)35)18-41(29(25)42)24-7-5-6-22(10-24)31(13-21(14-31)16-36)15-28-38-37-19-39(28)4/h5-7,10-12,19-21H,8-9,13-15,17-18H2,1-4H3
InChIKeyVIUMRIZXFGPTLL-UHFFFAOYSA-N
MW592.67 g/mol
LogP5.36
Rot. Bonds6

About 3-[3-[5-[2-(2-methylmorpholin-4-yl)propan-2-yl]-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-[2-(2-methylmorpholin-4-yl)propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 155321400) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 3-[3-[5-[2-(2-methylmorpholin-4-yl)propan-2-yl]-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-[2-(2-methylmorpholin-4-yl)propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
PubChem CID155321400
Molecular FormulaC32H35F3N6O2
Molecular Weight592.67 g/mol
Exact Mass592.28
IUPAC Name3-[3-[5-[2-(2-methylmorpholin-4-yl)propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
SMILESCC1CN(C(C)(C)c2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CCO1
InChIInChI=1S/C32H35F3N6O2/c1-20-17-40(8-9-43-20)30(2,3)23-11-25-26(27(12-23)32(33,34)35)18-41(29(25)42)24-7-5-6-22(10-24)31(13-21(14-31)16-36)15-28-38-37-19-39(28)4/h5-7,10-12,19-21H,8-9,13-15,17-18H2,1-4H3
InChIKeyVIUMRIZXFGPTLL-UHFFFAOYSA-N
XLogP5.36
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[5-[2-(2-methylmorpholin-4-yl)propan-2-yl]-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-[2-(2-methylmorpholin-4-yl)propan-2-yl]-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-[2-(2-methylmorpholin-4-yl)propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (CID 155321400) is 3-[3-[5-[2-(2-methylmorpholin-4-yl)propan-2-yl]-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-[2-(2-methylmorpholin-4-yl)propan-2-yl]-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-[2-(2-methylmorpholin-4-yl)propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is CC1CN(C(C)(C)c2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CCO1.
What is the InChIKey of 3-[3-[5-[2-(2-methylmorpholin-4-yl)propan-2-yl]-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 VIUMRIZXFGPTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-20-17-40(8-9-43-20)30(2,3)23-11-25-26(27(12-23)32(33,34)35)18-41(29(25)42)24-7-5-6-22(10-24)31(13-21(14-31)16-36)15-28-38-37-19-39(28)4/h5-7,10-12,19-21H,8-9,13-15,17-18H2,1-4H3.
What are the key properties of 3-[3-[5-[2-(2-methylmorpholin-4-yl)propan-2-yl]-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-[2-(2-methylmorpholin-4-yl)propan-2-yl]-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 592.67 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[2-(2-methylmorpholin-4-yl)propan-2-yl]-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 155321400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).