2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid

C21H17F3N4O5 — CID 52936730

IUPAC2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid
SMILESO=C(O)COC1CN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1
InChIInChI=1S/C21H17F3N4O5/c22-21(23,24)18-17(27-20(33-18)12-4-2-1-3-5-12)19(31)26-13-6-7-15(25-8-13)28-9-14(10-28)32-11-16(29)30/h1-8,14H,9-11H2,(H,26,31)(H,29,30)
InChIKeyGKXLACKKALNWDA-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.30
Rot. Bonds7

About 2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid

2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid (PubChem CID 52936730) has the molecular formula C21H17F3N4O5 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid
PubChem CID52936730
Molecular FormulaC21H17F3N4O5
Molecular Weight462.38 g/mol
Exact Mass462.12
IUPAC Name2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid
SMILESO=C(O)COC1CN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1
InChIInChI=1S/C21H17F3N4O5/c22-21(23,24)18-17(27-20(33-18)12-4-2-1-3-5-12)19(31)26-13-6-7-15(25-8-13)28-9-14(10-28)32-11-16(29)30/h1-8,14H,9-11H2,(H,26,31)(H,29,30)
InChIKeyGKXLACKKALNWDA-UHFFFAOYSA-N
XLogP3.30
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid (CID 52936730) is 2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid is O=C(O)COC1CN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1.
What is the InChIKey of 2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid?
The InChIKey is GKXLACKKALNWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O5/c22-21(23,24)18-17(27-20(33-18)12-4-2-1-3-5-12)19(31)26-13-6-7-15(25-8-13)28-9-14(10-28)32-11-16(29)30/h1-8,14H,9-11H2,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid?
2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid has a molecular weight of 462.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 52936730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).