2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid

C48H34F15N7O9 — CID 90303229

About 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid

2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid (PubChem CID 90303229) has the molecular formula C48H34F15N7O9 and a molecular weight of 1137.81 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid
• PubChem CID: 90303229
• Molecular Formula: C48H34F15N7O9
• Molecular Weight: 1137.81 g/mol
• Exact Mass: 1137.22
• IUPAC Name: 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid
• SMILES: Cc1cc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)cc(C)n1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)c(C(F)(F)F)cc2C(=O)O)nc1C.Cc1nccc(NC(=O)c2cc(C(F)(F)F)c(C(F)(F)F)cc2C(=O)O)n1
• InChI: InChI=1S/C17H12F6N2O3.C16H13F3N2O3.C15H9F6N3O3/c1-7-3-4-13(24-8(7)2)25-14(26)9-5-11(16(18,19)20)12(17(21,22)23)6-10(9)15(27)28;1-8-5-11(6-9(2)20-8)21-14(22)12-4-3-10(16(17,18)19)7-13(12)15(23)24;1-6-22-3-2-11(23-6)24-12(25)7-4-9(14(16,17)18)10(15(19,20)21)5-8(7)13(26)27/h3-6H,1-2H3,(H,27,28)(H,24,25,26);3-7H,1-2H3,(H,23,24)(H,20,21,22);2-5H,1H3,(H,26,27)(H,22,23,24,25)
• InChIKey: OLKOURNJASLGHZ-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 250.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.81
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid?

The IUPAC name of 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid (CID 90303229) is 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid.

What is the SMILES notation for 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid?

The canonical SMILES for 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid is Cc1cc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)cc(C)n1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)c(C(F)(F)F)cc2C(=O)O)nc1C.Cc1nccc(NC(=O)c2cc(C(F)(F)F)c(C(F)(F)F)cc2C(=O)O)n1.

What is the InChIKey of 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid?

The InChIKey is OLKOURNJASLGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O3.C16H13F3N2O3.C15H9F6N3O3/c1-7-3-4-13(24-8(7)2)25-14(26)9-5-11(16(18,19)20)12(17(21,22)23)6-10(9)15(27)28;1-8-5-11(6-9(2)20-8)21-14(22)12-4-3-10(16(17,18)19)7-13(12)15(23)24;1-6-22-3-2-11(23-6)24-12(25)7-4-9(14(16,17)18)10(15(19,20)21)5-8(7)13(26)27/h3-6H,1-2H3,(H,27,28)(H,24,25,26);3-7H,1-2H3,(H,23,24)(H,20,21,22);2-5H,1H3,(H,26,27)(H,22,23,24,25).

What are the key properties of 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid?

2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid has a molecular weight of 1137.81 g/mol, XLogP of 12.13, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 90303229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).