1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

C30H33F3N2O3 — CID 162613228

About 1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 162613228) has the molecular formula C30H33F3N2O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 162613228
• Molecular Formula: C30H33F3N2O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: 1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
• SMILES: CC1(c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)C=C(C(F)(F)F)C(C2CCCCC2)=CC1
• InChI: InChI=1S/C30H33F3N2O3/c1-29(12-11-22(19-5-3-2-4-6-19)25(14-29)30(31,32)33)27-24-10-8-20-13-18(7-9-23(20)26(24)34-38-27)15-35-16-21(17-35)28(36)37/h7,9,11,13-14,19,21H,2-6,8,10,12,15-17H2,1H3,(H,36,37)
• InChIKey: CULXYHBVKYYXKG-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 162613228) is 1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is CC1(c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)C=C(C(F)(F)F)C(C2CCCCC2)=CC1.

What is the InChIKey of 1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is CULXYHBVKYYXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O3/c1-29(12-11-22(19-5-3-2-4-6-19)25(14-29)30(31,32)33)27-24-10-8-20-13-18(7-9-23(20)26(24)34-38-27)15-35-16-21(17-35)28(36)37/h7,9,11,13-14,19,21H,2-6,8,10,12,15-17H2,1H3,(H,36,37).

What are the key properties of 1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 526.60 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 162613228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).