(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C28H34F3N5O2 — CID 162434774

About (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 162434774) has the molecular formula C28H34F3N5O2 and a molecular weight of 529.61 g/mol. Its IUPAC name is (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 162434774
• Molecular Formula: C28H34F3N5O2
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.27
• IUPAC Name: (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: C[C@H]1CN(CC(N)=O)Cc2cc(C(=O)Nc3ccc(CN4CC5CN(C)CC5C4)c(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C28H34F3N5O2/c1-17-9-35(16-26(32)37)13-20-7-18(4-6-24(17)20)27(38)33-23-5-3-19(25(8-23)28(29,30)31)12-36-14-21-10-34(2)11-22(21)15-36/h3-8,17,21-22H,9-16H2,1-2H3,(H2,32,37)(H,33,38)/t17-,21?,22?/m0/s1
• InChIKey: KNAPXVGAAKWURQ-YTXWROIDSA-N
• XLogP: 3.36
• TPSA: 81.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 162434774) is (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is C[C@H]1CN(CC(N)=O)Cc2cc(C(=O)Nc3ccc(CN4CC5CN(C)CC5C4)c(C(F)(F)F)c3)ccc21.

What is the InChIKey of (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is KNAPXVGAAKWURQ-YTXWROIDSA-N. The full InChI is InChI=1S/C28H34F3N5O2/c1-17-9-35(16-26(32)37)13-20-7-18(4-6-24(17)20)27(38)33-23-5-3-19(25(8-23)28(29,30)31)12-36-14-21-10-34(2)11-22(21)15-36/h3-8,17,21-22H,9-16H2,1-2H3,(H2,32,37)(H,33,38)/t17-,21?,22?/m0/s1.

What are the key properties of (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 162434774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).