3-[3-[5-[(2-ethyl-1,4-oxazepan-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

C32H35F3N6O2 — CID 155324560

About 3-[3-[5-[(2-ethyl-1,4-oxazepan-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-[(2-ethyl-1,4-oxazepan-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 155324560) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 3-[3-[5-[(2-ethyl-1,4-oxazepan-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 Name: 3-[3-[5-[(2-ethyl-1,4-oxazepan-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: 155324560
• Molecular Formula: C32H35F3N6O2
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.28
• IUPAC Name: 3-[3-[5-[(2-ethyl-1,4-oxazepan-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
• SMILES: CCC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CCCO1
• InChI: InChI=1S/C32H35F3N6O2/c1-3-25-18-40(8-5-9-43-25)17-21-10-26-27(28(11-21)32(33,34)35)19-41(30(26)42)24-7-4-6-23(12-24)31(13-22(14-31)16-36)15-29-38-37-20-39(29)2/h4,6-7,10-12,20,22,25H,3,5,8-9,13-15,17-19H2,1-2H3
• InChIKey: ZTYPHHAXRXVFCW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(2-ethyl-1,4-oxazepan-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-[(2-ethyl-1,4-oxazepan-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 155324560) is 3-[3-[5-[(2-ethyl-1,4-oxazepan-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-[(2-ethyl-1,4-oxazepan-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-[(2-ethyl-1,4-oxazepan-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 CCC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)CCCO1.

What is the InChIKey of 3-[3-[5-[(2-ethyl-1,4-oxazepan-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 ZTYPHHAXRXVFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-3-25-18-40(8-5-9-43-25)17-21-10-26-27(28(11-21)32(33,34)35)19-41(30(26)42)24-7-4-6-23(12-24)31(13-22(14-31)16-36)15-29-38-37-20-39(29)2/h4,6-7,10-12,20,22,25H,3,5,8-9,13-15,17-19H2,1-2H3.

What are the key properties of 3-[3-[5-[(2-ethyl-1,4-oxazepan-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-[(2-ethyl-1,4-oxazepan-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 592.67 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[(2-ethyl-1,4-oxazepan-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 155324560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).