3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

C24H27F7N4O3 — CID 146384108

About 3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (PubChem CID 146384108) has the molecular formula C24H27F7N4O3 and a molecular weight of 552.49 g/mol. Its IUPAC name is 3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
• PubChem CID: 146384108
• Molecular Formula: C24H27F7N4O3
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.20
• IUPAC Name: 3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
• SMILES: Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1N(CCC(N)=O)C(=O)c1cccc(NCCC(N)O)c1
• InChI: InChI=1S/C24H27F7N4O3/c1-13-10-16(22(25,23(26,27)28)24(29,30)31)11-14(2)20(13)35(9-7-19(33)37)21(38)15-4-3-5-17(12-15)34-8-6-18(32)36/h3-5,10-12,18,34,36H,6-9,32H2,1-2H3,(H2,33,37)
• InChIKey: OEHLOZMVNGCLKS-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 121.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?

The IUPAC name of 3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (CID 146384108) is 3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide.

What is the SMILES notation for 3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?

The canonical SMILES for 3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1N(CCC(N)=O)C(=O)c1cccc(NCCC(N)O)c1.

What is the InChIKey of 3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?

The InChIKey is OEHLOZMVNGCLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F7N4O3/c1-13-10-16(22(25,23(26,27)28)24(29,30)31)11-14(2)20(13)35(9-7-19(33)37)21(38)15-4-3-5-17(12-15)34-8-6-18(32)36/h3-5,10-12,18,34,36H,6-9,32H2,1-2H3,(H2,33,37).

What are the key properties of 3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?

3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide has a molecular weight of 552.49 g/mol, XLogP of 4.19, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide is sourced from PubChem (CID 146384108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).