6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine

C23H16ClF3N6O — CID 67276436

IUPAC6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine
SMILESFC(F)(F)c1cccc(-c2noc3c(-c4nccc(-c5cccnc5)n4)c(Cl)ccc23)c1.NN
InChIInChI=1S/C23H12ClF3N4O.H4N2/c24-17-7-6-16-20(13-3-1-5-15(11-13)23(25,26)27)31-32-21(16)19(17)22-29-10-8-18(30-22)14-4-2-9-28-12-14;1-2/h1-12H;1-2H2
InChIKeyAXQKTACOYNQGJW-UHFFFAOYSA-N
MW484.87 g/mol
LogP5.50
Rot. Bonds3

About 6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine

6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine (PubChem CID 67276436) has the molecular formula C23H16ClF3N6O and a molecular weight of 484.87 g/mol. Its IUPAC name is 6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine.

Molecular Properties

Compound Name6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine
PubChem CID67276436
Molecular FormulaC23H16ClF3N6O
Molecular Weight484.87 g/mol
Exact Mass484.10
IUPAC Name6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine
SMILESFC(F)(F)c1cccc(-c2noc3c(-c4nccc(-c5cccnc5)n4)c(Cl)ccc23)c1.NN
InChIInChI=1S/C23H12ClF3N4O.H4N2/c24-17-7-6-16-20(13-3-1-5-15(11-13)23(25,26)27)31-32-21(16)19(17)22-29-10-8-18(30-22)14-4-2-9-28-12-14;1-2/h1-12H;1-2H2
InChIKeyAXQKTACOYNQGJW-UHFFFAOYSA-N
XLogP5.50
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.87
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine?
The IUPAC name of 6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine (CID 67276436) is 6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine.
What is the SMILES notation for 6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine?
The canonical SMILES for 6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine is FC(F)(F)c1cccc(-c2noc3c(-c4nccc(-c5cccnc5)n4)c(Cl)ccc23)c1.NN.
What is the InChIKey of 6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine?
The InChIKey is AXQKTACOYNQGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF3N4O.H4N2/c24-17-7-6-16-20(13-3-1-5-15(11-13)23(25,26)27)31-32-21(16)19(17)22-29-10-8-18(30-22)14-4-2-9-28-12-14;1-2/h1-12H;1-2H2.
What are the key properties of 6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine?
6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine has a molecular weight of 484.87 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-pyridin-3-ylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-benzoxazole;hydrazine is sourced from PubChem (CID 67276436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).