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

C23H19F3N2O3 — CID 67171391

IUPAC1-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)17-3-1-2-15(9-17)21-19-7-5-14-8-13(4-6-18(14)20(19)27-31-21)10-28-11-16(12-28)22(29)30/h1-4,6,8-9,16H,5,7,10-12H2,(H,29,30)
InChIKeyKRSSMALAJLSLLX-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.64
Rot. Bonds4

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

1-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67171391) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 1-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67171391
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name1-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)17-3-1-2-15(9-17)21-19-7-5-14-8-13(4-6-18(14)20(19)27-31-21)10-28-11-16(12-28)22(29)30/h1-4,6,8-9,16H,5,7,10-12H2,(H,29,30)
InChIKeyKRSSMALAJLSLLX-UHFFFAOYSA-N
XLogP4.64
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67171391) is 1-[[3-[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-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[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-c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is KRSSMALAJLSLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c24-23(25,26)17-3-1-2-15(9-17)21-19-7-5-14-8-13(4-6-18(14)20(19)27-31-21)10-28-11-16(12-28)22(29)30/h1-4,6,8-9,16H,5,7,10-12H2,(H,29,30).
What are the key properties of 1-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 428.41 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67171391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).