methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate

C19H17F3N2O4S — CID 44628254

IUPACmethyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C2=CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C19H17F3N2O4S/c1-28-18(25)17-7-3-6-16(23-17)13-8-10-24(11-9-13)29(26,27)15-5-2-4-14(12-15)19(20,21)22/h2-8,12H,9-11H2,1H3
InChIKeyDIOXLPPAQYCJBE-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.37
Rot. Bonds4

About methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate

methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate (PubChem CID 44628254) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
PubChem CID44628254
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Namemethyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C2=CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C19H17F3N2O4S/c1-28-18(25)17-7-3-6-16(23-17)13-8-10-24(11-9-13)29(26,27)15-5-2-4-14(12-15)19(20,21)22/h2-8,12H,9-11H2,1H3
InChIKeyDIOXLPPAQYCJBE-UHFFFAOYSA-N
XLogP3.37
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate (CID 44628254) is methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate is COC(=O)c1cccc(C2=CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate?
The InChIKey is DIOXLPPAQYCJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-28-18(25)17-7-3-6-16(23-17)13-8-10-24(11-9-13)29(26,27)15-5-2-4-14(12-15)19(20,21)22/h2-8,12H,9-11H2,1H3.
What are the key properties of methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate?
methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate has a molecular weight of 426.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 44628254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).