N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)

C29H29F8N5O7 — CID 87751873

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87751873) has the molecular formula C29H29F8N5O7 and a molecular weight of 711.56 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87751873
• Molecular Formula: C29H29F8N5O7
• Molecular Weight: 711.56 g/mol
• Exact Mass: 711.19
• IUPAC Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCCNc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27F2N5O3.2C2HF3O2/c1-32(2)13-5-11-28-23-14-17(10-12-29-23)16-30-20-7-4-3-6-19(20)24(33)31-18-8-9-21-22(15-18)35-25(26,27)34-21;2*3-2(4,5)1(6)7/h3-4,6-10,12,14-15,30H,5,11,13,16H2,1-2H3,(H,28,29)(H,31,33);2*(H,6,7)
• InChIKey: HNRPTZCNPOZCSQ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 162.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.56
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87751873) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCCNc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HNRPTZCNPOZCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3.2C2HF3O2/c1-32(2)13-5-11-28-23-14-17(10-12-29-23)16-30-20-7-4-3-6-19(20)24(33)31-18-8-9-21-22(15-18)35-25(26,27)34-21;2*3-2(4,5)1(6)7/h3-4,6-10,12,14-15,30H,5,11,13,16H2,1-2H3,(H,28,29)(H,31,33);2*(H,6,7).

What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)?

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 711.56 g/mol, XLogP of 5.90, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87751873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).