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

C30H28F6N6O2 — CID 155324548

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

3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile (PubChem CID 155324548) has the molecular formula C30H28F6N6O2 and a molecular weight of 618.58 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
• PubChem CID: 155324548
• Molecular Formula: C30H28F6N6O2
• Molecular Weight: 618.58 g/mol
• Exact Mass: 618.22
• IUPAC Name: 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCO[C@H](C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
• InChI: InChI=1S/C30H28F6N6O2/c1-40-17-38-39-26(40)12-28(10-19(11-28)13-37)20-3-2-4-21(9-20)42-15-23-22(27(42)43)7-18(8-24(23)29(31,32)33)14-41-5-6-44-25(16-41)30(34,35)36/h2-4,7-9,17,19,25H,5-6,10-12,14-16H2,1H3/t19?,25-,28?/m0/s1
• InChIKey: MJTHZFXOWHYHHS-GPYVYJEHSA-N
• XLogP: 5.17
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile (CID 155324548) is 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCO[C@H](C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.

What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?

The InChIKey is MJTHZFXOWHYHHS-GPYVYJEHSA-N. The full InChI is InChI=1S/C30H28F6N6O2/c1-40-17-38-39-26(40)12-28(10-19(11-28)13-37)20-3-2-4-21(9-20)42-15-23-22(27(42)43)7-18(8-24(23)29(31,32)33)14-41-5-6-44-25(16-41)30(34,35)36/h2-4,7-9,17,19,25H,5-6,10-12,14-16H2,1H3/t19?,25-,28?/m0/s1.

What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile?

3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 618.58 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155324548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).