2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C32H34F3N5O3 — CID 147659691

About 2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 147659691) has the molecular formula C32H34F3N5O3 and a molecular weight of 593.65 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
• PubChem CID: 147659691
• Molecular Formula: C32H34F3N5O3
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.26
• IUPAC Name: 2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
• SMILES: Cc1ccc(C(F)(F)F)cc1C[C@H](C)NC1=C(c2nc3cc4c(cc3[nH]2)CN(CCN2CCOCC2)C4=O)C(=O)CC=C1
• InChI: InChI=1S/C32H34F3N5O3/c1-19-6-7-23(32(33,34)35)15-21(19)14-20(2)36-25-4-3-5-28(41)29(25)30-37-26-16-22-18-40(9-8-39-10-12-43-13-11-39)31(42)24(22)17-27(26)38-30/h3-4,6-7,15-17,20,36H,5,8-14,18H2,1-2H3,(H,37,38)/t20-/m0/s1
• InChIKey: GLCNIEGBJMYGOK-FQEVSTJZSA-N
• XLogP: 4.64
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The IUPAC name of 2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 147659691) is 2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

What is the SMILES notation for 2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The canonical SMILES for 2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is Cc1ccc(C(F)(F)F)cc1C[C@H](C)NC1=C(c2nc3cc4c(cc3[nH]2)CN(CCN2CCOCC2)C4=O)C(=O)CC=C1.

What is the InChIKey of 2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

The InChIKey is GLCNIEGBJMYGOK-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H34F3N5O3/c1-19-6-7-23(32(33,34)35)15-21(19)14-20(2)36-25-4-3-5-28(41)29(25)30-37-26-16-22-18-40(9-8-39-10-12-43-13-11-39)31(42)24(22)17-27(26)38-30/h3-4,6-7,15-17,20,36H,5,8-14,18H2,1-2H3,(H,37,38)/t20-/m0/s1.

What are the key properties of 2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?

2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 593.65 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 147659691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).