4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine

C19H21BrF3N5O3S — CID 134148385

IUPAC4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1
InChIInChI=1S/C19H21BrF3N5O3S/c20-16-13-24-18(27-9-11-31-12-10-27)25-17(16)26-5-7-28(8-6-26)32(29,30)15-3-1-14(2-4-15)19(21,22)23/h1-4,13H,5-12H2
InChIKeyUPZUOJCELONEIR-UHFFFAOYSA-N
MW536.37 g/mol
LogP2.61
Rot. Bonds4

About 4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine

4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine (PubChem CID 134148385) has the molecular formula C19H21BrF3N5O3S and a molecular weight of 536.37 g/mol. Its IUPAC name is 4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
PubChem CID134148385
Molecular FormulaC19H21BrF3N5O3S
Molecular Weight536.37 g/mol
Exact Mass535.05
IUPAC Name4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1
InChIInChI=1S/C19H21BrF3N5O3S/c20-16-13-24-18(27-9-11-31-12-10-27)25-17(16)26-5-7-28(8-6-26)32(29,30)15-3-1-14(2-4-15)19(21,22)23/h1-4,13H,5-12H2
InChIKeyUPZUOJCELONEIR-UHFFFAOYSA-N
XLogP2.61
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine (CID 134148385) is 4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1.
What is the InChIKey of 4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The InChIKey is UPZUOJCELONEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3N5O3S/c20-16-13-24-18(27-9-11-31-12-10-27)25-17(16)26-5-7-28(8-6-26)32(29,30)15-3-1-14(2-4-15)19(21,22)23/h1-4,13H,5-12H2.
What are the key properties of 4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine has a molecular weight of 536.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 134148385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).