1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid

C24H17F4N3O3 — CID 137385052

IUPAC1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3oc(-c4ccc(-c5ccc(F)nc5)c(C(F)(F)F)c4)nc3c2)C1
InChIInChI=1S/C24H17F4N3O3/c25-21-6-3-15(9-29-21)17-4-2-14(8-18(17)24(26,27)28)22-30-19-7-13(1-5-20(19)34-22)10-31-11-16(12-31)23(32)33/h1-9,16H,10-12H2,(H,32,33)
InChIKeyGVADPQNKJUBSFM-UHFFFAOYSA-N
MW471.41 g/mol
LogP5.23
Rot. Bonds5

About 1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid

1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 137385052) has the molecular formula C24H17F4N3O3 and a molecular weight of 471.41 g/mol. Its IUPAC name is 1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
PubChem CID137385052
Molecular FormulaC24H17F4N3O3
Molecular Weight471.41 g/mol
Exact Mass471.12
IUPAC Name1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3oc(-c4ccc(-c5ccc(F)nc5)c(C(F)(F)F)c4)nc3c2)C1
InChIInChI=1S/C24H17F4N3O3/c25-21-6-3-15(9-29-21)17-4-2-14(8-18(17)24(26,27)28)22-30-19-7-13(1-5-20(19)34-22)10-31-11-16(12-31)23(32)33/h1-9,16H,10-12H2,(H,32,33)
InChIKeyGVADPQNKJUBSFM-UHFFFAOYSA-N
XLogP5.23
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid (CID 137385052) is 1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3oc(-c4ccc(-c5ccc(F)nc5)c(C(F)(F)F)c4)nc3c2)C1.
What is the InChIKey of 1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GVADPQNKJUBSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O3/c25-21-6-3-15(9-29-21)17-4-2-14(8-18(17)24(26,27)28)22-30-19-7-13(1-5-20(19)34-22)10-31-11-16(12-31)23(32)33/h1-9,16H,10-12H2,(H,32,33).
What are the key properties of 1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 471.41 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 137385052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).