1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid

C20H22F3N3O5 — CID 123387545

About 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid

1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid (PubChem CID 123387545) has the molecular formula C20H22F3N3O5 and a molecular weight of 441.41 g/mol. Its IUPAC name is 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid
• PubChem CID: 123387545
• Molecular Formula: C20H22F3N3O5
• Molecular Weight: 441.41 g/mol
• Exact Mass: 441.15
• IUPAC Name: 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid
• SMILES: CC(=C1C(=O)N(C(=O)NC(C2CCCCC2)C(F)(F)F)C1C(=O)O)c1cc[nH]c(=O)c1
• InChI: InChI=1S/C20H22F3N3O5/c1-10(12-7-8-24-13(27)9-12)14-15(18(29)30)26(17(14)28)19(31)25-16(20(21,22)23)11-5-3-2-4-6-11/h7-9,11,15-16H,2-6H2,1H3,(H,24,27)(H,25,31)(H,29,30)
• InChIKey: VMDBIDYUBDTLEY-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 119.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.41
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid?

The IUPAC name of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid (CID 123387545) is 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid.

What is the SMILES notation for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid?

The canonical SMILES for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid is CC(=C1C(=O)N(C(=O)NC(C2CCCCC2)C(F)(F)F)C1C(=O)O)c1cc[nH]c(=O)c1.

What is the InChIKey of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid?

The InChIKey is VMDBIDYUBDTLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5/c1-10(12-7-8-24-13(27)9-12)14-15(18(29)30)26(17(14)28)19(31)25-16(20(21,22)23)11-5-3-2-4-6-11/h7-9,11,15-16H,2-6H2,1H3,(H,24,27)(H,25,31)(H,29,30).

What are the key properties of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid?

1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid has a molecular weight of 441.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxo-3-[1-(2-oxo-1H-pyridin-4-yl)ethylidene]azetidine-2-carboxylic acid is sourced from PubChem (CID 123387545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).