3-[2-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid

C21H25ClF4N2O4 — CID 123915308

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

3-[2-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123915308) has the molecular formula C21H25ClF4N2O4 and a molecular weight of 480.89 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 123915308
• Molecular Formula: C21H25ClF4N2O4
• Molecular Weight: 480.89 g/mol
• Exact Mass: 480.14
• IUPAC Name: 3-[2-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: O=C(O)C1C(CCC2CC(Cl)=CC=C2F)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C21H25ClF4N2O4/c22-13-7-9-15(23)12(10-13)6-8-14-16(19(30)31)28(18(14)29)20(32)27-17(21(24,25)26)11-4-2-1-3-5-11/h7,9,11-12,14,16-17H,1-6,8,10H2,(H,27,32)(H,30,31)
• InChIKey: NOLRZEBNVCCKFK-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.89
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 123915308) is 3-[2-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid.

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

The canonical SMILES for 3-[2-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)C1C(CCC2CC(Cl)=CC=C2F)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F.

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

The InChIKey is NOLRZEBNVCCKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF4N2O4/c22-13-7-9-15(23)12(10-13)6-8-14-16(19(30)31)28(18(14)29)20(32)27-17(21(24,25)26)11-4-2-1-3-5-11/h7,9,11-12,14,16-17H,1-6,8,10H2,(H,27,32)(H,30,31).

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

3-[2-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 480.89 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123915308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).