N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide

C33H36F2N4O5 — CID 143897126

About N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide

N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide (PubChem CID 143897126) has the molecular formula C33H36F2N4O5 and a molecular weight of 606.67 g/mol. Its IUPAC name is N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide.

Molecular Properties

• Compound Name: N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide
• PubChem CID: 143897126
• Molecular Formula: C33H36F2N4O5
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.27
• IUPAC Name: N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide
• SMILES: [H]/N=C/c1cc(O[C@H](c2ccc3c(c2)OCCO3)[C@H](C)NC(=O)C(C)(F)F)ccc1Nc1cccc(C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C33H36F2N4O5/c1-20(37-32(41)33(2,34)35)30(21-10-13-28-29(18-21)43-15-14-42-28)44-26-11-12-27(23(17-26)19-36)38-25-9-5-6-22(16-25)31(40)39-24-7-3-4-8-24/h5-6,9-13,16-20,24,30,36,38H,3-4,7-8,14-15H2,1-2H3,(H,37,41)(H,39,40)/b36-19+/t20-,30-/m0/s1
• InChIKey: ZLOHXGNVQNZGOI-XUFPLSFZSA-N
• XLogP: 6.15
• TPSA: 121.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide?

The IUPAC name of N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide (CID 143897126) is N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide.

What is the SMILES notation for N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide?

The canonical SMILES for N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide is [H]/N=C/c1cc(O[C@H](c2ccc3c(c2)OCCO3)[C@H](C)NC(=O)C(C)(F)F)ccc1Nc1cccc(C(=O)NC2CCCC2)c1.

What is the InChIKey of N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide?

The InChIKey is ZLOHXGNVQNZGOI-XUFPLSFZSA-N. The full InChI is InChI=1S/C33H36F2N4O5/c1-20(37-32(41)33(2,34)35)30(21-10-13-28-29(18-21)43-15-14-42-28)44-26-11-12-27(23(17-26)19-36)38-25-9-5-6-22(16-25)31(40)39-24-7-3-4-8-24/h5-6,9-13,16-20,24,30,36,38H,3-4,7-8,14-15H2,1-2H3,(H,37,41)(H,39,40)/b36-19+/t20-,30-/m0/s1.

What are the key properties of N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide?

N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide has a molecular weight of 606.67 g/mol, XLogP of 6.15, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-2-methanimidoylanilino]benzamide is sourced from PubChem (CID 143897126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).