2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol

C21H16ClF4N5O2 — CID 166464412

IUPAC2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol
SMILESCCC(CO)n1ncc(-c2onc(-c3c(F)cccc3Cl)c2-c2ncccn2)c1C(F)(F)F
InChIInChI=1S/C21H16ClF4N5O2/c1-2-11(10-32)31-19(21(24,25)26)12(9-29-31)18-16(20-27-7-4-8-28-20)17(30-33-18)15-13(22)5-3-6-14(15)23/h3-9,11,32H,2,10H2,1H3
InChIKeyJFHKOKHIMADQLT-UHFFFAOYSA-N
MW481.84 g/mol
LogP5.42
Rot. Bonds6

About 2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol

2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol (PubChem CID 166464412) has the molecular formula C21H16ClF4N5O2 and a molecular weight of 481.84 g/mol. Its IUPAC name is 2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol.

Molecular Properties

Compound Name2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol
PubChem CID166464412
Molecular FormulaC21H16ClF4N5O2
Molecular Weight481.84 g/mol
Exact Mass481.09
IUPAC Name2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol
SMILESCCC(CO)n1ncc(-c2onc(-c3c(F)cccc3Cl)c2-c2ncccn2)c1C(F)(F)F
InChIInChI=1S/C21H16ClF4N5O2/c1-2-11(10-32)31-19(21(24,25)26)12(9-29-31)18-16(20-27-7-4-8-28-20)17(30-33-18)15-13(22)5-3-6-14(15)23/h3-9,11,32H,2,10H2,1H3
InChIKeyJFHKOKHIMADQLT-UHFFFAOYSA-N
XLogP5.42
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.84
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol?
The IUPAC name of 2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol (CID 166464412) is 2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol.
What is the SMILES notation for 2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol?
The canonical SMILES for 2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol is CCC(CO)n1ncc(-c2onc(-c3c(F)cccc3Cl)c2-c2ncccn2)c1C(F)(F)F.
What is the InChIKey of 2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol?
The InChIKey is JFHKOKHIMADQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N5O2/c1-2-11(10-32)31-19(21(24,25)26)12(9-29-31)18-16(20-27-7-4-8-28-20)17(30-33-18)15-13(22)5-3-6-14(15)23/h3-9,11,32H,2,10H2,1H3.
What are the key properties of 2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol?
2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol has a molecular weight of 481.84 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol is sourced from PubChem (CID 166464412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).