4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one

C20H22F3N3O5S — CID 1259370

IUPAC4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCOCC2)n1
InChIInChI=1S/C20H22F3N3O5S/c1-30-16-6-3-2-5-14(16)15-13-17(20(21,22)23)25-19(24-15)32(28,29)12-4-7-18(27)26-8-10-31-11-9-26/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyLEOXTJRUFANINQ-UHFFFAOYSA-N
MW473.47 g/mol
LogP2.58
Rot. Bonds7

About 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one

4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one (PubChem CID 1259370) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one
PubChem CID1259370
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Name4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCOCC2)n1
InChIInChI=1S/C20H22F3N3O5S/c1-30-16-6-3-2-5-14(16)15-13-17(20(21,22)23)25-19(24-15)32(28,29)12-4-7-18(27)26-8-10-31-11-9-26/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyLEOXTJRUFANINQ-UHFFFAOYSA-N
XLogP2.58
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one (CID 1259370) is 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCOCC2)n1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one?
The InChIKey is LEOXTJRUFANINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c1-30-16-6-3-2-5-14(16)15-13-17(20(21,22)23)25-19(24-15)32(28,29)12-4-7-18(27)26-8-10-31-11-9-26/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one?
4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one has a molecular weight of 473.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 1259370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).