[[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate

C20H11F3N4O4 — CID 139485253

IUPAC[[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(NOC(=O)C(F)(F)F)c1ccc2nc(-c3ccc(-c4cccnc4)nc3)oc2c1
InChIInChI=1S/C20H11F3N4O4/c21-20(22,23)19(29)31-27-17(28)11-3-6-15-16(8-11)30-18(26-15)13-4-5-14(25-10-13)12-2-1-7-24-9-12/h1-10H,(H,27,28)
InChIKeyTVCXVVZAOJOAAA-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.70
Rot. Bonds3

About [[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate

[[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate (PubChem CID 139485253) has the molecular formula C20H11F3N4O4 and a molecular weight of 428.33 g/mol. Its IUPAC name is [[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate
PubChem CID139485253
Molecular FormulaC20H11F3N4O4
Molecular Weight428.33 g/mol
Exact Mass428.07
IUPAC Name[[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(NOC(=O)C(F)(F)F)c1ccc2nc(-c3ccc(-c4cccnc4)nc3)oc2c1
InChIInChI=1S/C20H11F3N4O4/c21-20(22,23)19(29)31-27-17(28)11-3-6-15-16(8-11)30-18(26-15)13-4-5-14(25-10-13)12-2-1-7-24-9-12/h1-10H,(H,27,28)
InChIKeyTVCXVVZAOJOAAA-UHFFFAOYSA-N
XLogP3.70
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate (CID 139485253) is [[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate is O=C(NOC(=O)C(F)(F)F)c1ccc2nc(-c3ccc(-c4cccnc4)nc3)oc2c1.
What is the InChIKey of [[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is TVCXVVZAOJOAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4O4/c21-20(22,23)19(29)31-27-17(28)11-3-6-15-16(8-11)30-18(26-15)13-4-5-14(25-10-13)12-2-1-7-24-9-12/h1-10H,(H,27,28).
What are the key properties of [[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate?
[[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 428.33 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(6-pyridin-3-yl-3-pyridinyl)-1,3-benzoxazole-6-carbonyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139485253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).