3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid

C19H23ClF3N3O4 — CID 123379510

About 3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid

3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123379510) has the molecular formula C19H23ClF3N3O4 and a molecular weight of 449.86 g/mol. Its IUPAC name is 3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 123379510
• Molecular Formula: C19H23ClF3N3O4
• Molecular Weight: 449.86 g/mol
• Exact Mass: 449.13
• IUPAC Name: 3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: O=C(O)C1C(CC2=CC(Cl)CN=C2)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C19H23ClF3N3O4/c20-12-6-10(8-24-9-12)7-13-14(17(28)29)26(16(13)27)18(30)25-15(19(21,22)23)11-4-2-1-3-5-11/h6,8,11-15H,1-5,7,9H2,(H,25,30)(H,28,29)
• InChIKey: YCIMCNSUDIDHKB-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.86
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of 3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 123379510) is 3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for 3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for 3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)C1C(CC2=CC(Cl)CN=C2)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F.

What is the InChIKey of 3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?

The InChIKey is YCIMCNSUDIDHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N3O4/c20-12-6-10(8-24-9-12)7-13-14(17(28)29)26(16(13)27)18(30)25-15(19(21,22)23)11-4-2-1-3-5-11/h6,8,11-15H,1-5,7,9H2,(H,25,30)(H,28,29).

What are the key properties of 3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?

3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 449.86 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123379510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).