(3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

C23H20F3N5O2 — CID 149214354

About (3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 149214354) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is (3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 149214354
• Molecular Formula: C23H20F3N5O2
• Molecular Weight: 455.44 g/mol
• Exact Mass: 455.16
• IUPAC Name: (3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: C/N=C/C(=CN)[C@H]1[C@H](C(=O)Nc2cccc(C#N)c2)c2ccccc2C(=O)N1CC(F)(F)F
• InChI: InChI=1S/C23H20F3N5O2/c1-29-12-15(11-28)20-19(21(32)30-16-6-4-5-14(9-16)10-27)17-7-2-3-8-18(17)22(33)31(20)13-23(24,25)26/h2-9,11-12,19-20H,13,28H2,1H3,(H,30,32)/b15-11?,29-12+/t19-,20+/m1/s1
• InChIKey: UEZIROWMCDMMLX-BKSXXVCRSA-N
• XLogP: 3.21
• TPSA: 111.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.44
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 149214354) is (3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is C/N=C/C(=CN)[C@H]1[C@H](C(=O)Nc2cccc(C#N)c2)c2ccccc2C(=O)N1CC(F)(F)F.

What is the InChIKey of (3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is UEZIROWMCDMMLX-BKSXXVCRSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-29-12-15(11-28)20-19(21(32)30-16-6-4-5-14(9-16)10-27)17-7-2-3-8-18(17)22(33)31(20)13-23(24,25)26/h2-9,11-12,19-20H,13,28H2,1H3,(H,30,32)/b15-11?,29-12+/t19-,20+/m1/s1.

What are the key properties of (3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 455.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(3-cyanophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 149214354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).