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

C22H17ClF3N3O3 — CID 66696978

IUPAC5-[3-(2-chloro-4-pyrimidin-5-ylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(c1ccc(-c2cncnc2)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C22H17ClF3N3O3/c1-12(16-5-3-13(7-17(16)23)14-9-27-11-28-10-14)21(31,22(24,25)26)15-4-6-19-18(8-15)29(2)20(30)32-19/h3-12,31H,1-2H3
InChIKeyXNOPZPWBBGHSGS-UHFFFAOYSA-N
MW463.84 g/mol
LogP4.80
Rot. Bonds4

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

5-[3-(2-chloro-4-pyrimidin-5-ylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 66696978) has the molecular formula C22H17ClF3N3O3 and a molecular weight of 463.84 g/mol. Its IUPAC name is 5-[3-(2-chloro-4-pyrimidin-5-ylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[3-(2-chloro-4-pyrimidin-5-ylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID66696978
Molecular FormulaC22H17ClF3N3O3
Molecular Weight463.84 g/mol
Exact Mass463.09
IUPAC Name5-[3-(2-chloro-4-pyrimidin-5-ylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(c1ccc(-c2cncnc2)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C22H17ClF3N3O3/c1-12(16-5-3-13(7-17(16)23)14-9-27-11-28-10-14)21(31,22(24,25)26)15-4-6-19-18(8-15)29(2)20(30)32-19/h3-12,31H,1-2H3
InChIKeyXNOPZPWBBGHSGS-UHFFFAOYSA-N
XLogP4.80
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.84
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chloro-4-pyrimidin-5-ylphenyl)-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-5-ylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one (CID 66696978) is 5-[3-(2-chloro-4-pyrimidin-5-ylphenyl)-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-5-ylphenyl)-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-5-ylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one is CC(c1ccc(-c2cncnc2)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.
What is the InChIKey of 5-[3-(2-chloro-4-pyrimidin-5-ylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is XNOPZPWBBGHSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3/c1-12(16-5-3-13(7-17(16)23)14-9-27-11-28-10-14)21(31,22(24,25)26)15-4-6-19-18(8-15)29(2)20(30)32-19/h3-12,31H,1-2H3.
What are the key properties of 5-[3-(2-chloro-4-pyrimidin-5-ylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one?
5-[3-(2-chloro-4-pyrimidin-5-ylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 463.84 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chloro-4-pyrimidin-5-ylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 66696978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).