(3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C22H18F6N4O3 — CID 123315845

About (3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 123315845) has the molecular formula C22H18F6N4O3 and a molecular weight of 500.40 g/mol. Its IUPAC name is (3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 123315845
• Molecular Formula: C22H18F6N4O3
• Molecular Weight: 500.40 g/mol
• Exact Mass: 500.13
• IUPAC Name: (3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: [H]/N=C/C(/C=N/[H])[C@@H]1[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc2C(=O)N1CC(F)(F)F
• InChI: InChI=1S/C22H18F6N4O3/c23-21(24,25)11-32-18(12(9-29)10-30)17(15-6-1-2-7-16(15)20(32)34)19(33)31-13-4-3-5-14(8-13)35-22(26,27)28/h1-10,12,17-18,29-30H,11H2,(H,31,33)/b29-9+,30-10+/t17-,18+/m0/s1
• InChIKey: XQLIBPKOBWIZDK-RUMZBDQISA-N
• XLogP: 4.61
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
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,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 123315845) is (3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is [H]/N=C/C(/C=N/[H])[C@@H]1[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc2C(=O)N1CC(F)(F)F.

What is the InChIKey of (3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is XQLIBPKOBWIZDK-RUMZBDQISA-N. The full InChI is InChI=1S/C22H18F6N4O3/c23-21(24,25)11-32-18(12(9-29)10-30)17(15-6-1-2-7-16(15)20(32)34)19(33)31-13-4-3-5-14(8-13)35-22(26,27)28/h1-10,12,17-18,29-30H,11H2,(H,31,33)/b29-9+,30-10+/t17-,18+/m0/s1.

What are the key properties of (3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 500.40 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 123315845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).