1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid

C22H27Cl2F3N2O4 — CID 123374631

About 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid

1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123374631) has the molecular formula C22H27Cl2F3N2O4 and a molecular weight of 511.37 g/mol. Its IUPAC name is 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 123374631
• Molecular Formula: C22H27Cl2F3N2O4
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.13
• IUPAC Name: 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: CC1C(Cl)=CC=C(Cl)C1CCC1C(=O)N(C(=O)NC(C2CCCCC2)C(F)(F)F)C1C(=O)O
• InChI: InChI=1S/C22H27Cl2F3N2O4/c1-11-13(16(24)10-9-15(11)23)7-8-14-17(20(31)32)29(19(14)30)21(33)28-18(22(25,26)27)12-5-3-2-4-6-12/h9-14,17-18H,2-8H2,1H3,(H,28,33)(H,31,32)
• InChIKey: JYBQEBSGAQFGSQ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid (CID 123374631) is 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid is CC1C(Cl)=CC=C(Cl)C1CCC1C(=O)N(C(=O)NC(C2CCCCC2)C(F)(F)F)C1C(=O)O.

What is the InChIKey of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid?

The InChIKey is JYBQEBSGAQFGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2F3N2O4/c1-11-13(16(24)10-9-15(11)23)7-8-14-17(20(31)32)29(19(14)30)21(33)28-18(22(25,26)27)12-5-3-2-4-6-12/h9-14,17-18H,2-8H2,1H3,(H,28,33)(H,31,32).

What are the key properties of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid?

1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 511.37 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123374631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).