1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone

C20H18ClF3N4O6S — CID 160712179

IUPAC1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone
SMILESCOc1cc(OC)nc(Oc2ccc(S(=O)(=O)CC(=O)c3ncn(CCC(F)(F)F)c3Cl)cc2)n1
InChIInChI=1S/C20H18ClF3N4O6S/c1-32-15-9-16(33-2)27-19(26-15)34-12-3-5-13(6-4-12)35(30,31)10-14(29)17-18(21)28(11-25-17)8-7-20(22,23)24/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyRRZUFJUTXLMMPI-UHFFFAOYSA-N
MW534.90 g/mol
LogP3.74
Rot. Bonds10

About 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone

1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone (PubChem CID 160712179) has the molecular formula C20H18ClF3N4O6S and a molecular weight of 534.90 g/mol. Its IUPAC name is 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone.

Molecular Properties

Compound Name1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone
PubChem CID160712179
Molecular FormulaC20H18ClF3N4O6S
Molecular Weight534.90 g/mol
Exact Mass534.06
IUPAC Name1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone
SMILESCOc1cc(OC)nc(Oc2ccc(S(=O)(=O)CC(=O)c3ncn(CCC(F)(F)F)c3Cl)cc2)n1
InChIInChI=1S/C20H18ClF3N4O6S/c1-32-15-9-16(33-2)27-19(26-15)34-12-3-5-13(6-4-12)35(30,31)10-14(29)17-18(21)28(11-25-17)8-7-20(22,23)24/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyRRZUFJUTXLMMPI-UHFFFAOYSA-N
XLogP3.74
TPSA122.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.90
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone?
The IUPAC name of 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone (CID 160712179) is 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone.
What is the SMILES notation for 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone?
The canonical SMILES for 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone is COc1cc(OC)nc(Oc2ccc(S(=O)(=O)CC(=O)c3ncn(CCC(F)(F)F)c3Cl)cc2)n1.
What is the InChIKey of 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone?
The InChIKey is RRZUFJUTXLMMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O6S/c1-32-15-9-16(33-2)27-19(26-15)34-12-3-5-13(6-4-12)35(30,31)10-14(29)17-18(21)28(11-25-17)8-7-20(22,23)24/h3-6,9,11H,7-8,10H2,1-2H3.
What are the key properties of 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone?
1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone has a molecular weight of 534.90 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]sulfonylethanone is sourced from PubChem (CID 160712179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).