1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone

C16H9ClF3N3O2S — CID 58318867

IUPAC1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
SMILESO=C(Cc1nc(C(F)(F)F)cs1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIInChI=1S/C16H9ClF3N3O2S/c17-10-1-9(2-11(3-10)25-12-5-21-8-22-6-12)13(24)4-15-23-14(7-26-15)16(18,19)20/h1-3,5-8H,4H2
InChIKeyOKMDNZFFUIBVOP-UHFFFAOYSA-N
MW399.78 g/mol
LogP4.82
Rot. Bonds5

About 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone

1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone (PubChem CID 58318867) has the molecular formula C16H9ClF3N3O2S and a molecular weight of 399.78 g/mol. Its IUPAC name is 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
PubChem CID58318867
Molecular FormulaC16H9ClF3N3O2S
Molecular Weight399.78 g/mol
Exact Mass399.01
IUPAC Name1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
SMILESO=C(Cc1nc(C(F)(F)F)cs1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIInChI=1S/C16H9ClF3N3O2S/c17-10-1-9(2-11(3-10)25-12-5-21-8-22-6-12)13(24)4-15-23-14(7-26-15)16(18,19)20/h1-3,5-8H,4H2
InChIKeyOKMDNZFFUIBVOP-UHFFFAOYSA-N
XLogP4.82
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.78
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

VU-0409106
CID 50990953
3-chloro-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-5-pyrimidin-5-yloxybenzamide
CID 51033449
3-chloro-N-[4-(difluoromethyl)-1,3-thiazol-2-yl]-5-pyrimidin-5-yloxybenzamide
CID 51033674
3-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrimidin-5-yloxybenzamide
CID 72375745
3-fluoro-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-5-pyrimidin-5-yloxybenzamide
CID 72375831
3-chloro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-5-pyrimidin-5-yloxybenzamide
CID 72375919
3-chloro-5-pyrimidin-5-yloxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 72375920
N-(4-methyl-1,3-thiazol-2-yl)-3-pyrimidin-5-yloxy-5-(trifluoromethyl)benzamide
CID 72375746
3-chloro-N-(4-propyl-1,3-thiazol-2-yl)-5-pyrimidin-5-yloxybenzamide
CID 73349558
3-fluoro-N-(4-propyl-1,3-thiazol-2-yl)-5-pyrimidin-5-yloxybenzamide
CID 73349559
N-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-fluoro-5-pyrimidin-5-yloxybenzamide
CID 72375917
3-fluoro-5-pyrimidin-5-yloxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 72375918

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone (CID 58318867) is 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone is O=C(Cc1nc(C(F)(F)F)cs1)c1cc(Cl)cc(Oc2cncnc2)c1.
What is the InChIKey of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
The InChIKey is OKMDNZFFUIBVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O2S/c17-10-1-9(2-11(3-10)25-12-5-21-8-22-6-12)13(24)4-15-23-14(7-26-15)16(18,19)20/h1-3,5-8H,4H2.
What are the key properties of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone has a molecular weight of 399.78 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 58318867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).