3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one

C19H20F3N3O5S — CID 2196577

IUPAC3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)N3CCOCC3)n2)cc1
InChIInChI=1S/C19H20F3N3O5S/c1-29-14-4-2-13(3-5-14)15-12-16(19(20,21)22)24-18(23-15)31(27,28)11-6-17(26)25-7-9-30-10-8-25/h2-5,12H,6-11H2,1H3
InChIKeyFMDJTFHEEUDISU-UHFFFAOYSA-N
MW459.45 g/mol
LogP2.19
Rot. Bonds6

About 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one

3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one (PubChem CID 2196577) has the molecular formula C19H20F3N3O5S and a molecular weight of 459.45 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one
PubChem CID2196577
Molecular FormulaC19H20F3N3O5S
Molecular Weight459.45 g/mol
Exact Mass459.11
IUPAC Name3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)N3CCOCC3)n2)cc1
InChIInChI=1S/C19H20F3N3O5S/c1-29-14-4-2-13(3-5-14)15-12-16(19(20,21)22)24-18(23-15)31(27,28)11-6-17(26)25-7-9-30-10-8-25/h2-5,12H,6-11H2,1H3
InChIKeyFMDJTFHEEUDISU-UHFFFAOYSA-N
XLogP2.19
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one (CID 2196577) is 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one is COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)N3CCOCC3)n2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one?
The InChIKey is FMDJTFHEEUDISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5S/c1-29-14-4-2-13(3-5-14)15-12-16(19(20,21)22)24-18(23-15)31(27,28)11-6-17(26)25-7-9-30-10-8-25/h2-5,12H,6-11H2,1H3.
What are the key properties of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one?
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one has a molecular weight of 459.45 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 2196577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).