3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C23H19F3N4O4 — CID 118161892

IUPAC3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(OCc4nccc(N5CCOCC5)n4)c3c2)cc1
InChIInChI=1S/C23H19F3N4O4/c24-23(25,26)33-17-4-1-15(2-5-17)16-3-6-19-18(13-16)22(29-34-19)32-14-20-27-8-7-21(28-20)30-9-11-31-12-10-30/h1-8,13H,9-12,14H2
InChIKeySGSDHCHCEKPZQO-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.60
Rot. Bonds6

About 3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161892) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is 3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161892
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Name3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(OCc4nccc(N5CCOCC5)n4)c3c2)cc1
InChIInChI=1S/C23H19F3N4O4/c24-23(25,26)33-17-4-1-15(2-5-17)16-3-6-19-18(13-16)22(29-34-19)32-14-20-27-8-7-21(28-20)30-9-11-31-12-10-30/h1-8,13H,9-12,14H2
InChIKeySGSDHCHCEKPZQO-UHFFFAOYSA-N
XLogP4.60
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161892) is 3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4nccc(N5CCOCC5)n4)c3c2)cc1.
What is the InChIKey of 3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is SGSDHCHCEKPZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c24-23(25,26)33-17-4-1-15(2-5-17)16-3-6-19-18(13-16)22(29-34-19)32-14-20-27-8-7-21(28-20)30-9-11-31-12-10-30/h1-8,13H,9-12,14H2.
What are the key properties of 3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 472.42 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).