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

C22H28ClF3N2O4 — CID 123681700

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

3-[2-(5-chloro-2-methylcyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123681700) has the molecular formula C22H28ClF3N2O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-methylcyclohexa-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-methylcyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 123681700
• Molecular Formula: C22H28ClF3N2O4
• Molecular Weight: 476.92 g/mol
• Exact Mass: 476.17
• IUPAC Name: 3-[2-(5-chloro-2-methylcyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: CC1=CC=C(Cl)CC1CCC1C(=O)N(C(=O)NC(C2CCCCC2)C(F)(F)F)C1C(=O)O
• InChI: InChI=1S/C22H28ClF3N2O4/c1-12-7-9-15(23)11-14(12)8-10-16-17(20(30)31)28(19(16)29)21(32)27-18(22(24,25)26)13-5-3-2-4-6-13/h7,9,13-14,16-18H,2-6,8,10-11H2,1H3,(H,27,32)(H,30,31)
• InChIKey: WIGGFJNQYNMRFK-UHFFFAOYSA-N
• XLogP: 4.99
• 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	476.92
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-methylcyclohexa-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-methylcyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 123681700) is 3-[2-(5-chloro-2-methylcyclohexa-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-methylcyclohexa-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-methylcyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is CC1=CC=C(Cl)CC1CCC1C(=O)N(C(=O)NC(C2CCCCC2)C(F)(F)F)C1C(=O)O.

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

The InChIKey is WIGGFJNQYNMRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3N2O4/c1-12-7-9-15(23)11-14(12)8-10-16-17(20(30)31)28(19(16)29)21(32)27-18(22(24,25)26)13-5-3-2-4-6-13/h7,9,13-14,16-18H,2-6,8,10-11H2,1H3,(H,27,32)(H,30,31).

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

3-[2-(5-chloro-2-methylcyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 476.92 g/mol, XLogP of 4.99, 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-methylcyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123681700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).