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

C22H17ClF3N3O4 — CID 66697100

IUPAC5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(CC(c3ccc(Oc4ncccn4)cc3Cl)C(O)C(F)(F)F)cc21
InChIInChI=1S/C22H17ClF3N3O4/c1-29-17-10-12(3-6-18(17)33-21(29)31)9-15(19(30)22(24,25)26)14-5-4-13(11-16(14)23)32-20-27-7-2-8-28-20/h2-8,10-11,15,19,30H,9H2,1H3
InChIKeyIKVRLSMDAPNXIX-UHFFFAOYSA-N
MW479.84 g/mol
LogP4.62
Rot. Bonds6

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

5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 66697100) has the molecular formula C22H17ClF3N3O4 and a molecular weight of 479.84 g/mol. Its IUPAC name is 5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID66697100
Molecular FormulaC22H17ClF3N3O4
Molecular Weight479.84 g/mol
Exact Mass479.09
IUPAC Name5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(CC(c3ccc(Oc4ncccn4)cc3Cl)C(O)C(F)(F)F)cc21
InChIInChI=1S/C22H17ClF3N3O4/c1-29-17-10-12(3-6-18(17)33-21(29)31)9-15(19(30)22(24,25)26)14-5-4-13(11-16(14)23)32-20-27-7-2-8-28-20/h2-8,10-11,15,19,30H,9H2,1H3
InChIKeyIKVRLSMDAPNXIX-UHFFFAOYSA-N
XLogP4.62
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.84
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-Chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one
CID 58485994
5-[(2R,3R)-3-(2-chloro-4-pyrimidin-2-yloxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
CID 59507344
5-[(2R,3R)-3-(2-chloro-4-pyrimidin-5-ylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
CID 59507393
methyl 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylate
CID 59507439
2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylic acid
CID 59507443
5-[2-(2-Chloro-4-pyrimidin-5-yl-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-3-methyl-3H-benzooxazol-2-one
CID 66696978
2-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(3-methyl-2-oxo-2,3-dihydro-benzooxazol-5-yl)-propyl]-phenoxy}-pyrimidine-5-carboxylic acid methyl ester
CID 66697039
5-[2-(2-Chloro-4-pyrimidin-5-ylphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one
CID 66697050
2-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylic acid
CID 66697087
5-{2-[2-Chloro-4-(pyrimidin-2-yloxy)-phenyl]-1-hydroxy-1-trifluoromethyl-propyl}-3-methyl-3H-benzooxazol-2-one
CID 66697099
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
[2-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate
CID 90004204

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one (CID 66697100) is 5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-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-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(CC(c3ccc(Oc4ncccn4)cc3Cl)C(O)C(F)(F)F)cc21.
What is the InChIKey of 5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is IKVRLSMDAPNXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4/c1-29-17-10-12(3-6-18(17)33-21(29)31)9-15(19(30)22(24,25)26)14-5-4-13(11-16(14)23)32-20-27-7-2-8-28-20/h2-8,10-11,15,19,30H,9H2,1H3.
What are the key properties of 5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one?
5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 479.84 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloro-4-pyrimidin-2-yloxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 66697100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).