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

C23H31F3N2O4 — CID 123677678

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

1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123677678) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 123677678
• Molecular Formula: C23H31F3N2O4
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.22
• IUPAC Name: 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: CC1C=C(CCCC2C(=O)N(C(=O)NC(C3CCCCC3)C(F)(F)F)C2C(=O)O)C=CC1
• InChI: InChI=1S/C23H31F3N2O4/c1-14-7-5-8-15(13-14)9-6-12-17-18(21(30)31)28(20(17)29)22(32)27-19(23(24,25)26)16-10-3-2-4-11-16/h5,8,13-14,16-19H,2-4,6-7,9-12H2,1H3,(H,27,32)(H,30,31)
• InChIKey: HDDOGWQUSCUMOF-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	4.81
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-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid (CID 123677678) is 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid.

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

The canonical SMILES for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid is CC1C=C(CCCC2C(=O)N(C(=O)NC(C3CCCCC3)C(F)(F)F)C2C(=O)O)C=CC1.

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

The InChIKey is HDDOGWQUSCUMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O4/c1-14-7-5-8-15(13-14)9-6-12-17-18(21(30)31)28(20(17)29)22(32)27-19(23(24,25)26)16-10-3-2-4-11-16/h5,8,13-14,16-19H,2-4,6-7,9-12H2,1H3,(H,27,32)(H,30,31).

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

1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 456.51 g/mol, XLogP of 4.81, 7 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-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123677678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).