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

C27H27F3N2O3 — CID 67172039

IUPAC1-[[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Cc1ccc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N2O3/c1-15(2)9-18-4-5-19(11-23(18)27(28,29)30)25-22-8-6-17-10-16(3-7-21(17)24(22)31-35-25)12-32-13-20(14-32)26(33)34/h3-5,7,10-11,15,20H,6,8-9,12-14H2,1-2H3,(H,33,34)
InChIKeyFYCCVYNLKDPHNG-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.84
Rot. Bonds6

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

1-[[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67172039) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 1-[[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67172039
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name1-[[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Cc1ccc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N2O3/c1-15(2)9-18-4-5-19(11-23(18)27(28,29)30)25-22-8-6-17-10-16(3-7-21(17)24(22)31-35-25)12-32-13-20(14-32)26(33)34/h3-5,7,10-11,15,20H,6,8-9,12-14H2,1-2H3,(H,33,34)
InChIKeyFYCCVYNLKDPHNG-UHFFFAOYSA-N
XLogP5.84
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[8-Fluoro-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]azetidine-3-carboxylic acid
CID 67170110
1-[[3-[5-Phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 52914984
1-[[3-[5-(2-Methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 53235479
1-((3-(3-Phenyl-4-(trifluoromethyl)isoxazol-5-yl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)methyl)azetidine-3-carboxylic acid
CID 53235481
1-((3-(3-Phenyl-4-(trifluoromethyl)isothiazol-5-yl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)methyl)azetidine-3-carboxylic acid
CID 67167161
1-[[8-Methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67169634
1-[[3-[5-Phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67169708
1-((3-(4-Cyclohexyl-3-(trifluoromethyl)phenyl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)methyl)azetidine-3-carboxylic acid
CID 67170391
2-Amino-2-methyl-4-(3-(5-phenyl-4-(trifluoromethyl)isoxazol-3-yl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)butanoic acid
CID 67172159
2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid
CID 162671724
1-((3-(4-Isopropoxy-3-(trifluoromethyl)phenyl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)methyl)azetidine-3-carboxylic acid
CID 53234380
1-[[3-[5-(1-Methylcyclopropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 53235408

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67172039) is 1-[[3-[4-(2-methylpropyl)-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-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is CC(C)Cc1ccc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1C(F)(F)F.
What is the InChIKey of 1-[[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is FYCCVYNLKDPHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-15(2)9-18-4-5-19(11-23(18)27(28,29)30)25-22-8-6-17-10-16(3-7-21(17)24(22)31-35-25)12-32-13-20(14-32)26(33)34/h3-5,7,10-11,15,20H,6,8-9,12-14H2,1-2H3,(H,33,34).
What are the key properties of 1-[[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 484.52 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67172039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).