2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid

C21H23F3N4O4 — CID 11503359

IUPAC2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid
SMILESCCCc1c(OCCCN(C)c2cnc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H23F3N4O4/c1-3-5-14-16(7-6-15-19(14)32-27-20(15)21(22,23)24)31-9-4-8-28(2)17-12-25-13(11-26-17)10-18(29)30/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,29,30)
InChIKeyYOZGUTZZNGXRCT-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.12
Rot. Bonds10

About 2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid

2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid (PubChem CID 11503359) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid
PubChem CID11503359
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid
SMILESCCCc1c(OCCCN(C)c2cnc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H23F3N4O4/c1-3-5-14-16(7-6-15-19(14)32-27-20(15)21(22,23)24)31-9-4-8-28(2)17-12-25-13(11-26-17)10-18(29)30/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,29,30)
InChIKeyYOZGUTZZNGXRCT-UHFFFAOYSA-N
XLogP4.12
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid?
The IUPAC name of 2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid (CID 11503359) is 2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid is CCCc1c(OCCCN(C)c2cnc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid?
The InChIKey is YOZGUTZZNGXRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-3-5-14-16(7-6-15-19(14)32-27-20(15)21(22,23)24)31-9-4-8-28(2)17-12-25-13(11-26-17)10-18(29)30/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid?
2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid has a molecular weight of 452.43 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]acetic acid is sourced from PubChem (CID 11503359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).