Tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate

C₁₉H₁₉F₃N₂O₃ — CID 174905438

About Tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate

Tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate (PubChem CID 174905438) has the molecular formula C₁₉H₁₉F₃N₂O₃ and a molecular weight of 380.37 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: Tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate
• PubChem CID: 174905438
• Molecular Formula: C₁₉H₁₉F₃N₂O₃
• Molecular Weight: 380.37 g/mol
• Exact Mass: 380.13
• IUPAC Name: tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate
• SMILES: Cc1c(C(N)=O)c(C(=O)OC(C)(C)C)cc(C(F)(F)F)c1-c1cccnc1
• InChI: InChI=1S/C19H19F3N2O3/c1-10-14(11-6-5-7-24-9-11)13(19(20,21)22)8-12(15(10)16(23)25)17(26)27-18(2,3)4/h5-9H,1-4H3,(H2,23,25)
• InChIKey: CBGLCUHMEHAXEY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 82.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.37
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate?

The IUPAC name of Tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate (CID 174905438) is tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate.

What is the SMILES notation for Tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate?

The canonical SMILES for Tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate is Cc1c(C(N)=O)c(C(=O)OC(C)(C)C)cc(C(F)(F)F)c1-c1cccnc1.

What is the InChIKey of Tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate?

The InChIKey is CBGLCUHMEHAXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-10-14(11-6-5-7-24-9-11)13(19(20,21)22)8-12(15(10)16(23)25)17(26)27-18(2,3)4/h5-9H,1-4H3,(H2,23,25).

What are the key properties of Tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate?

Tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate has a molecular weight of 380.37 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 174905438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174905438 — identifiers, structure, computed properties (public domain)

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