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

C22H17ClF3N3O3 — CID 66697050

IUPAC5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(CC(c3ccc(-c4cncnc4)cc3Cl)C(O)C(F)(F)F)cc21
InChIInChI=1S/C22H17ClF3N3O3/c1-29-18-7-12(2-5-19(18)32-21(29)31)6-16(20(30)22(24,25)26)15-4-3-13(8-17(15)23)14-9-27-11-28-10-14/h2-5,7-11,16,20,30H,6H2,1H3
InChIKeyGRVNBGQLOINLKD-UHFFFAOYSA-N
MW463.84 g/mol
LogP4.49
Rot. Bonds5

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

5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 66697050) has the molecular formula C22H17ClF3N3O3 and a molecular weight of 463.84 g/mol. Its IUPAC name is 5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID66697050
Molecular FormulaC22H17ClF3N3O3
Molecular Weight463.84 g/mol
Exact Mass463.09
IUPAC Name5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(CC(c3ccc(-c4cncnc4)cc3Cl)C(O)C(F)(F)F)cc21
InChIInChI=1S/C22H17ClF3N3O3/c1-29-18-7-12(2-5-19(18)32-21(29)31)6-16(20(30)22(24,25)26)15-4-3-13(8-17(15)23)14-9-27-11-28-10-14/h2-5,7-11,16,20,30H,6H2,1H3
InChIKeyGRVNBGQLOINLKD-UHFFFAOYSA-N
XLogP4.49
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one (CID 66697050) is 5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(CC(c3ccc(-c4cncnc4)cc3Cl)C(O)C(F)(F)F)cc21.
What is the InChIKey of 5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is GRVNBGQLOINLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3/c1-29-18-7-12(2-5-19(18)32-21(29)31)6-16(20(30)22(24,25)26)15-4-3-13(8-17(15)23)14-9-27-11-28-10-14/h2-5,7-11,16,20,30H,6H2,1H3.
What are the key properties of 5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one?
5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 463.84 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 66697050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).