2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine

C17H18F3N3O4S — CID 121161684

IUPAC2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine
SMILESCOc1nccc(OC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C17H18F3N3O4S/c1-26-16-21-9-6-15(22-16)27-13-7-10-23(11-8-13)28(24,25)14-4-2-12(3-5-14)17(18,19)20/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyVSTHKGRDPYBGAT-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.74
Rot. Bonds5

About 2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine

2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine (PubChem CID 121161684) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine.

Molecular Properties

Compound Name2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine
PubChem CID121161684
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC Name2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine
SMILESCOc1nccc(OC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C17H18F3N3O4S/c1-26-16-21-9-6-15(22-16)27-13-7-10-23(11-8-13)28(24,25)14-4-2-12(3-5-14)17(18,19)20/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyVSTHKGRDPYBGAT-UHFFFAOYSA-N
XLogP2.74
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine?
The IUPAC name of 2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine (CID 121161684) is 2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine.
What is the SMILES notation for 2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine?
The canonical SMILES for 2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine is COc1nccc(OC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine?
The InChIKey is VSTHKGRDPYBGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4S/c1-26-16-21-9-6-15(22-16)27-13-7-10-23(11-8-13)28(24,25)14-4-2-12(3-5-14)17(18,19)20/h2-6,9,13H,7-8,10-11H2,1H3.
What are the key properties of 2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine?
2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine has a molecular weight of 417.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyrimidine is sourced from PubChem (CID 121161684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).