2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid

C21H21F3N2O4 — CID 10202432

IUPAC2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1cccnc1
InChIInChI=1S/C21H21F3N2O4/c1-3-6-12-10-15-18(30-26-19(15)21(22,23)24)14(7-4-2)16(12)29-17(20(27)28)13-8-5-9-25-11-13/h5,8-11,17H,3-4,6-7H2,1-2H3,(H,27,28)
InChIKeyVHWYKHUCKQUTTF-UHFFFAOYSA-N
MW422.40 g/mol
LogP5.35
Rot. Bonds8

About 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid

2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid (PubChem CID 10202432) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid.

Molecular Properties

Compound Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid
PubChem CID10202432
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1cccnc1
InChIInChI=1S/C21H21F3N2O4/c1-3-6-12-10-15-18(30-26-19(15)21(22,23)24)14(7-4-2)16(12)29-17(20(27)28)13-8-5-9-25-11-13/h5,8-11,17H,3-4,6-7H2,1-2H3,(H,27,28)
InChIKeyVHWYKHUCKQUTTF-UHFFFAOYSA-N
XLogP5.35
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid with MolForge

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Related Compounds

2-{5-[3-(7-Propyl-3-trifluoromethylbenzo[D]isoxazol-6-yloxy)propoxy]indol-1-YL}ethanoic acid
CID 9547900
(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-[4-(pyridin-2-ylmethoxy)-phenyl]-acetic acid
CID 10208599
2-{4-[4-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)butoxy]-1H-indol-1-yl}ethanoic acid
CID 11214000
2-{4-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}ethanoic acid
CID 11329011
2-(5-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrazin-2-yl)acetic acid
CID 11503359
3-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-indol-5-yl)propanoic acid
CID 11525752
3-{5-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}propanoic acid
CID 11540431
2-(2-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrimidin-5-yl)acetic acid
CID 11576047
2-{6-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}ethanoic acid
CID 11612623
2-(6-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyridin-3-yl)acetic acid
CID 11619338
2-{4-[3-(3-Phenyl-7-propylbenzo[d]isoxazol-6-yloxy)propoxy]-indol-1-yl}ethanoic acid
CID 11620018
2-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-indol-5-yl)acetic acid
CID 11669781

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid?
The IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid (CID 10202432) is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid.
What is the SMILES notation for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid?
The canonical SMILES for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid is CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1cccnc1.
What is the InChIKey of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid?
The InChIKey is VHWYKHUCKQUTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-3-6-12-10-15-18(30-26-19(15)21(22,23)24)14(7-4-2)16(12)29-17(20(27)28)13-8-5-9-25-11-13/h5,8-11,17H,3-4,6-7H2,1-2H3,(H,27,28).
What are the key properties of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid?
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid has a molecular weight of 422.40 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid is sourced from PubChem (CID 10202432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).