3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol

C22H19ClF3N3O3 — CID 68657887

IUPAC3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol
SMILESCC(c1ccc(Oc2ncccn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)CO2)C(F)(F)F
InChIInChI=1S/C22H19ClF3N3O3/c1-13(16-6-5-15(11-17(16)23)32-20-27-8-3-9-28-20)21(30,22(24,25)26)14-4-7-19-18(10-14)29(2)12-31-19/h3-11,13,30H,12H2,1-2H3
InChIKeyKCZSSYQKLVBHSO-UHFFFAOYSA-N
MW465.86 g/mol
LogP5.26
Rot. Bonds5

About 3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol

3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol (PubChem CID 68657887) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol.

Molecular Properties

Compound Name3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol
PubChem CID68657887
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol
SMILESCC(c1ccc(Oc2ncccn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)CO2)C(F)(F)F
InChIInChI=1S/C22H19ClF3N3O3/c1-13(16-6-5-15(11-17(16)23)32-20-27-8-3-9-28-20)21(30,22(24,25)26)14-4-7-19-18(10-14)29(2)12-31-19/h3-11,13,30H,12H2,1-2H3
InChIKeyKCZSSYQKLVBHSO-UHFFFAOYSA-N
XLogP5.26
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol?
The IUPAC name of 3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol (CID 68657887) is 3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol.
What is the SMILES notation for 3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol?
The canonical SMILES for 3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol is CC(c1ccc(Oc2ncccn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)CO2)C(F)(F)F.
What is the InChIKey of 3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol?
The InChIKey is KCZSSYQKLVBHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c1-13(16-6-5-15(11-17(16)23)32-20-27-8-3-9-28-20)21(30,22(24,25)26)14-4-7-19-18(10-14)29(2)12-31-19/h3-11,13,30H,12H2,1-2H3.
What are the key properties of 3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol?
3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol has a molecular weight of 465.86 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-(3-methyl-2H-1,3-benzoxazol-5-yl)butan-2-ol is sourced from PubChem (CID 68657887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).