N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide

C32H29F6N3O6S — CID 87285083

About N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide

N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide (PubChem CID 87285083) has the molecular formula C32H29F6N3O6S and a molecular weight of 697.65 g/mol. Its IUPAC name is N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide
• PubChem CID: 87285083
• Molecular Formula: C32H29F6N3O6S
• Molecular Weight: 697.65 g/mol
• Exact Mass: 697.17
• IUPAC Name: N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1CC(=O)NS(=O)(=O)Cc1ccc(C2NC(OCC(F)(F)F)C3=C2C(=O)C(OCC(F)(F)F)c2cccnc23)c(C)c1
• InChI: InChI=1S/C32H29F6N3O6S/c1-17-6-3-4-7-20(17)13-23(42)41-48(44,45)14-19-9-10-21(18(2)12-19)27-24-25(30(40-27)47-16-32(36,37)38)26-22(8-5-11-39-26)29(28(24)43)46-15-31(33,34)35/h3-12,27,29-30,40H,13-16H2,1-2H3,(H,41,42)
• InChIKey: YSWCZASCCFYKRN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide?

The IUPAC name of N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide (CID 87285083) is N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide.

What is the SMILES notation for N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide?

The canonical SMILES for N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide is Cc1ccccc1CC(=O)NS(=O)(=O)Cc1ccc(C2NC(OCC(F)(F)F)C3=C2C(=O)C(OCC(F)(F)F)c2cccnc23)c(C)c1.

What is the InChIKey of N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide?

The InChIKey is YSWCZASCCFYKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6N3O6S/c1-17-6-3-4-7-20(17)13-23(42)41-48(44,45)14-19-9-10-21(18(2)12-19)27-24-25(30(40-27)47-16-32(36,37)38)26-22(8-5-11-39-26)29(28(24)43)46-15-31(33,34)35/h3-12,27,29-30,40H,13-16H2,1-2H3,(H,41,42).

What are the key properties of N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide?

N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide has a molecular weight of 697.65 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 87285083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).