2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide

C23H22F4N2O3 — CID 173148459

About 2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide

2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide (PubChem CID 173148459) has the molecular formula C23H22F4N2O3 and a molecular weight of 450.43 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide
• PubChem CID: 173148459
• Molecular Formula: C23H22F4N2O3
• Molecular Weight: 450.43 g/mol
• Exact Mass: 450.16
• IUPAC Name: 2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)C(F)(F)C(F)F)cc1)NC(C)(C)C2
• InChI: InChI=1S/C23H22F4N2O3/c1-22(2)12-14-6-9-16(32-3)10-17(14)18(29-22)11-19(30)13-4-7-15(8-5-13)28-21(31)23(26,27)20(24)25/h4-11,20,29H,12H2,1-3H3,(H,28,31)
• InChIKey: SVLGLWRLFOLNRW-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.43
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide?

The IUPAC name of 2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide (CID 173148459) is 2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide.

What is the SMILES notation for 2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide?

The canonical SMILES for 2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide is COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)C(F)(F)C(F)F)cc1)NC(C)(C)C2.

What is the InChIKey of 2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide?

The InChIKey is SVLGLWRLFOLNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O3/c1-22(2)12-14-6-9-16(32-3)10-17(14)18(29-22)11-19(30)13-4-7-15(8-5-13)28-21(31)23(26,27)20(24)25/h4-11,20,29H,12H2,1-3H3,(H,28,31).

What are the key properties of 2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide?

2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide has a molecular weight of 450.43 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide is sourced from PubChem (CID 173148459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).