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

C22H24F3N3O4 — CID 11619338

IUPAC2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]acetic acid
SMILESCCCc1c(OCCCN(C)c2ccc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H24F3N3O4/c1-3-5-15-17(8-7-16-20(15)32-27-21(16)22(23,24)25)31-11-4-10-28(2)18-9-6-14(13-26-18)12-19(29)30/h6-9,13H,3-5,10-12H2,1-2H3,(H,29,30)
InChIKeyKXKUFEBWUQXFEK-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.73
Rot. Bonds10

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

2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]acetic acid (PubChem CID 11619338) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]acetic acid
PubChem CID11619338
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]acetic acid
SMILESCCCc1c(OCCCN(C)c2ccc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H24F3N3O4/c1-3-5-15-17(8-7-16-20(15)32-27-21(16)22(23,24)25)31-11-4-10-28(2)18-9-6-14(13-26-18)12-19(29)30/h6-9,13H,3-5,10-12H2,1-2H3,(H,29,30)
InChIKeyKXKUFEBWUQXFEK-UHFFFAOYSA-N
XLogP4.73
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]acetic acid (CID 11619338) is 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]acetic 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]acetic acid?
The canonical SMILES for 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]acetic acid is CCCc1c(OCCCN(C)c2ccc(CC(=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]acetic acid?
The InChIKey is KXKUFEBWUQXFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-3-5-15-17(8-7-16-20(15)32-27-21(16)22(23,24)25)31-11-4-10-28(2)18-9-6-14(13-26-18)12-19(29)30/h6-9,13H,3-5,10-12H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]acetic acid?
2-[6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-3-pyridinyl]acetic acid has a molecular weight of 451.45 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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]acetic acid is sourced from PubChem (CID 11619338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).