[3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid

C27H15F12N3O6 — CID 156509559

About [3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid

[3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid (PubChem CID 156509559) has the molecular formula C27H15F12N3O6 and a molecular weight of 705.41 g/mol. Its IUPAC name is [3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid
• PubChem CID: 156509559
• Molecular Formula: C27H15F12N3O6
• Molecular Weight: 705.41 g/mol
• Exact Mass: 705.08
• IUPAC Name: [3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid
• SMILES: Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1N(C(=O)c1cccc(NC(=O)O)c1F)C(=O)c1cccc(NC(=O)O)c1F
• InChI: InChI=1S/C27H15F12N3O6/c1-10-8-11(24(30,26(34,35)36)27(37,38)39)9-14(25(31,32)33)19(10)42(20(43)12-4-2-6-15(17(12)28)40-22(45)46)21(44)13-5-3-7-16(18(13)29)41-23(47)48/h2-9,40-41H,1H3,(H,45,46)(H,47,48)
• InChIKey: DHSIJEWMNATPAD-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.41
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid?

The IUPAC name of [3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid (CID 156509559) is [3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid.

What is the SMILES notation for [3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid?

The canonical SMILES for [3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1N(C(=O)c1cccc(NC(=O)O)c1F)C(=O)c1cccc(NC(=O)O)c1F.

What is the InChIKey of [3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid?

The InChIKey is DHSIJEWMNATPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F12N3O6/c1-10-8-11(24(30,26(34,35)36)27(37,38)39)9-14(25(31,32)33)19(10)42(20(43)12-4-2-6-15(17(12)28)40-22(45)46)21(44)13-5-3-7-16(18(13)29)41-23(47)48/h2-9,40-41H,1H3,(H,45,46)(H,47,48).

What are the key properties of [3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid?

[3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid has a molecular weight of 705.41 g/mol, XLogP of 8.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid is sourced from PubChem (CID 156509559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).