methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate

C19H18F3N3O5S — CID 55755431

IUPACmethyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C19H18F3N3O5S/c1-30-18(27)16-7-3-6-15(23-16)17(26)24-8-10-25(11-9-24)31(28,29)14-5-2-4-13(12-14)19(20,21)22/h2-7,12H,8-11H2,1H3
InChIKeyRETIWRSTUJRYTJ-UHFFFAOYSA-N
MW457.43 g/mol
LogP2.03
Rot. Bonds4

About methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate

methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate (PubChem CID 55755431) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate
PubChem CID55755431
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC Namemethyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C19H18F3N3O5S/c1-30-18(27)16-7-3-6-15(23-16)17(26)24-8-10-25(11-9-24)31(28,29)14-5-2-4-13(12-14)19(20,21)22/h2-7,12H,8-11H2,1H3
InChIKeyRETIWRSTUJRYTJ-UHFFFAOYSA-N
XLogP2.03
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate (CID 55755431) is methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate is COC(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate?
The InChIKey is RETIWRSTUJRYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c1-30-18(27)16-7-3-6-15(23-16)17(26)24-8-10-25(11-9-24)31(28,29)14-5-2-4-13(12-14)19(20,21)22/h2-7,12H,8-11H2,1H3.
What are the key properties of methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate?
methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate has a molecular weight of 457.43 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate is sourced from PubChem (CID 55755431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).