5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one

C22H17ClF3N3O4 — CID 66697099

IUPAC5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(c1ccc(Oc2ncccn2)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C22H17ClF3N3O4/c1-12(15-6-5-14(11-16(15)23)32-19-27-8-3-9-28-19)21(31,22(24,25)26)13-4-7-18-17(10-13)29(2)20(30)33-18/h3-12,31H,1-2H3
InChIKeyLTXGSWNKOKBBJK-UHFFFAOYSA-N
MW479.84 g/mol
LogP4.92
Rot. Bonds5

About 5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one

5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 66697099) has the molecular formula C22H17ClF3N3O4 and a molecular weight of 479.84 g/mol. Its IUPAC name is 5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID66697099
Molecular FormulaC22H17ClF3N3O4
Molecular Weight479.84 g/mol
Exact Mass479.09
IUPAC Name5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(c1ccc(Oc2ncccn2)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C22H17ClF3N3O4/c1-12(15-6-5-14(11-16(15)23)32-19-27-8-3-9-28-19)21(31,22(24,25)26)13-4-7-18-17(10-13)29(2)20(30)33-18/h3-12,31H,1-2H3
InChIKeyLTXGSWNKOKBBJK-UHFFFAOYSA-N
XLogP4.92
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.84
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one (CID 66697099) is 5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one is CC(c1ccc(Oc2ncccn2)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.
What is the InChIKey of 5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is LTXGSWNKOKBBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4/c1-12(15-6-5-14(11-16(15)23)32-19-27-8-3-9-28-19)21(31,22(24,25)26)13-4-7-18-17(10-13)29(2)20(30)33-18/h3-12,31H,1-2H3.
What are the key properties of 5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one?
5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 479.84 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 66697099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).