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

C18H15F3N2O4S — CID 44628255

IUPAC6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C2=CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C18H15F3N2O4S/c19-18(20,21)13-3-1-4-14(11-13)28(26,27)23-9-7-12(8-10-23)15-5-2-6-16(22-15)17(24)25/h1-7,11H,8-10H2,(H,24,25)
InChIKeyFEHAHBLTWUCVLX-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.28
Rot. Bonds4

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

6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid (PubChem CID 44628255) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid
PubChem CID44628255
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Name6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C2=CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C18H15F3N2O4S/c19-18(20,21)13-3-1-4-14(11-13)28(26,27)23-9-7-12(8-10-23)15-5-2-6-16(22-15)17(24)25/h1-7,11H,8-10H2,(H,24,25)
InChIKeyFEHAHBLTWUCVLX-UHFFFAOYSA-N
XLogP3.28
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid (CID 44628255) is 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C2=CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid?
The InChIKey is FEHAHBLTWUCVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c19-18(20,21)13-3-1-4-14(11-13)28(26,27)23-9-7-12(8-10-23)15-5-2-6-16(22-15)17(24)25/h1-7,11H,8-10H2,(H,24,25).
What are the key properties of 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid?
6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid has a molecular weight of 412.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 44628255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).