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

C29H29F3N2O3 — CID 67170391

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

1-[[3-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67170391) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-[[3-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 67170391
• Molecular Formula: C29H29F3N2O3
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.21
• IUPAC Name: 1-[[3-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2ccc(C3CCCCC3)c(C(F)(F)F)c2)C1
• InChI: InChI=1S/C29H29F3N2O3/c30-29(31,32)25-13-20(8-10-22(25)18-4-2-1-3-5-18)27-24-11-7-19-12-17(6-9-23(19)26(24)33-37-27)14-34-15-21(16-34)28(35)36/h6,8-10,12-13,18,21H,1-5,7,11,14-16H2,(H,35,36)
• InChIKey: WNJLNJITHDOSPI-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67170391) is 1-[[3-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[[3-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2ccc(C3CCCCC3)c(C(F)(F)F)c2)C1.

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

The InChIKey is WNJLNJITHDOSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c30-29(31,32)25-13-20(8-10-22(25)18-4-2-1-3-5-18)27-24-11-7-19-12-17(6-9-23(19)26(24)33-37-27)14-34-15-21(16-34)28(35)36/h6,8-10,12-13,18,21H,1-5,7,11,14-16H2,(H,35,36).

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

1-[[3-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 510.56 g/mol, XLogP of 6.69, 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-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67170391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).