2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide

C27H27F6N3O4 — CID 87988908

About 2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide

2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide (PubChem CID 87988908) has the molecular formula C27H27F6N3O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
• PubChem CID: 87988908
• Molecular Formula: C27H27F6N3O4
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
• SMILES: CC1COCC(C)N1C(=O)C1c2ccccc2C(=O)N(C(C)C(N)=O)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F6N3O4/c1-13-11-40-12-14(2)35(13)25(39)21-19-6-4-5-7-20(19)24(38)36(15(3)23(34)37)22(21)16-8-17(26(28,29)30)10-18(9-16)27(31,32)33/h4-10,13-15,21-22H,11-12H2,1-3H3,(H2,34,37)
• InChIKey: POGKUCBOQDSUEH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?

The IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide (CID 87988908) is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide.

What is the SMILES notation for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?

The canonical SMILES for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide is CC1COCC(C)N1C(=O)C1c2ccccc2C(=O)N(C(C)C(N)=O)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?

The InChIKey is POGKUCBOQDSUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O4/c1-13-11-40-12-14(2)35(13)25(39)21-19-6-4-5-7-20(19)24(38)36(15(3)23(34)37)22(21)16-8-17(26(28,29)30)10-18(9-16)27(31,32)33/h4-10,13-15,21-22H,11-12H2,1-3H3,(H2,34,37).

What are the key properties of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?

2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide has a molecular weight of 571.52 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(3,5-dimethylmorpholine-4-carbonyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide is sourced from PubChem (CID 87988908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).