3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide

C30H29F7N4O3 — CID 87301311

About 3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide

3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide (PubChem CID 87301311) has the molecular formula C30H29F7N4O3 and a molecular weight of 626.57 g/mol. Its IUPAC name is 3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide
• PubChem CID: 87301311
• Molecular Formula: C30H29F7N4O3
• Molecular Weight: 626.57 g/mol
• Exact Mass: 626.21
• IUPAC Name: 3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide
• SMILES: CNC(=O)NCCCN(C(=O)c1ccccc1)c1cccc(C(=O)N(C)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)c1
• InChI: InChI=1S/C30H29F7N4O3/c1-19-17-22(28(31,29(32,33)34)30(35,36)37)13-14-24(19)40(3)25(42)21-11-7-12-23(18-21)41(16-8-15-39-27(44)38-2)26(43)20-9-5-4-6-10-20/h4-7,9-14,17-18H,8,15-16H2,1-3H3,(H2,38,39,44)
• InChIKey: GHSXQXUCEOOGIT-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.57
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide?

The IUPAC name of 3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide (CID 87301311) is 3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide.

What is the SMILES notation for 3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide?

The canonical SMILES for 3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide is CNC(=O)NCCCN(C(=O)c1ccccc1)c1cccc(C(=O)N(C)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)c1.

What is the InChIKey of 3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide?

The InChIKey is GHSXQXUCEOOGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F7N4O3/c1-19-17-22(28(31,29(32,33)34)30(35,36)37)13-14-24(19)40(3)25(42)21-11-7-12-23(18-21)41(16-8-15-39-27(44)38-2)26(43)20-9-5-4-6-10-20/h4-7,9-14,17-18H,8,15-16H2,1-3H3,(H2,38,39,44).

What are the key properties of 3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide?

3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide has a molecular weight of 626.57 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 87301311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).