2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid

C22H22F3N3O5 — CID 58688797

IUPAC2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)C(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H22F3N3O5/c1-3-5-14-16(8-7-15-19(14)33-27-20(15)22(23,24)25)32-11-4-10-28(2)17-9-6-13(12-26-17)18(29)21(30)31/h6-9,12H,3-5,10-11H2,1-2H3,(H,30,31)
InChIKeyJQJLOLGFVGNQQB-UHFFFAOYSA-N
MW465.43 g/mol
LogP4.37
Rot. Bonds10

About 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid

2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid (PubChem CID 58688797) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid
PubChem CID58688797
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)C(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H22F3N3O5/c1-3-5-14-16(8-7-15-19(14)33-27-20(15)22(23,24)25)32-11-4-10-28(2)17-9-6-13(12-26-17)18(29)21(30)31/h6-9,12H,3-5,10-11H2,1-2H3,(H,30,31)
InChIKeyJQJLOLGFVGNQQB-UHFFFAOYSA-N
XLogP4.37
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid with MolForge

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Related Compounds

(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
2-(2-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)thiazol-5-yl)acetic acid
CID 11525365
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-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-benzo[d]imidazol-5-yl)acetic acid
CID 11655554
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-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid?
The IUPAC name of 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid (CID 58688797) is 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid?
The canonical SMILES for 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid is CCCc1c(OCCCN(C)c2ccc(C(=O)C(=O)O)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid?
The InChIKey is JQJLOLGFVGNQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-3-5-14-16(8-7-15-19(14)33-27-20(15)22(23,24)25)32-11-4-10-28(2)17-9-6-13(12-26-17)18(29)21(30)31/h6-9,12H,3-5,10-11H2,1-2H3,(H,30,31).
What are the key properties of 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid?
2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid has a molecular weight of 465.43 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]-2-oxoacetic acid is sourced from PubChem (CID 58688797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).