N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide

C32H29F3N4O3 — CID 46075443

About N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide

N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (PubChem CID 46075443) has the molecular formula C32H29F3N4O3 and a molecular weight of 574.60 g/mol. Its IUPAC name is N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
• PubChem CID: 46075443
• Molecular Formula: C32H29F3N4O3
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.22
• IUPAC Name: N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
• SMILES: C=CCN1C(=O)NC(c2ccccc2C(F)(F)F)C2=C1CN(C(Cc1ccccc1)C(=O)NCc1ccccc1)C2=O
• InChI: InChI=1S/C32H29F3N4O3/c1-2-17-38-26-20-39(25(18-21-11-5-3-6-12-21)29(40)36-19-22-13-7-4-8-14-22)30(41)27(26)28(37-31(38)42)23-15-9-10-16-24(23)32(33,34)35/h2-16,25,28H,1,17-20H2,(H,36,40)(H,37,42)
• InChIKey: YCDUGOYLRSWFHZ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

The IUPAC name of N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide (CID 46075443) is N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide.

What is the SMILES notation for N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

The canonical SMILES for N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is C=CCN1C(=O)NC(c2ccccc2C(F)(F)F)C2=C1CN(C(Cc1ccccc1)C(=O)NCc1ccccc1)C2=O.

What is the InChIKey of N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

The InChIKey is YCDUGOYLRSWFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O3/c1-2-17-38-26-20-39(25(18-21-11-5-3-6-12-21)29(40)36-19-22-13-7-4-8-14-22)30(41)27(26)28(37-31(38)42)23-15-9-10-16-24(23)32(33,34)35/h2-16,25,28H,1,17-20H2,(H,36,40)(H,37,42).

What are the key properties of N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide?

N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide has a molecular weight of 574.60 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 46075443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).