2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine

C21H20F3N3O2S — CID 66962494

IUPAC2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine
SMILESCS(=O)(=O)c1ccc(C(NCC(F)(F)F)C(c2cccnc2)c2cccnc2)cc1
InChIInChI=1S/C21H20F3N3O2S/c1-30(28,29)18-8-6-15(7-9-18)20(27-14-21(22,23)24)19(16-4-2-10-25-12-16)17-5-3-11-26-13-17/h2-13,19-20,27H,14H2,1H3
InChIKeyXEOFPEFEDUQOSC-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.91
Rot. Bonds7

About 2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine

2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine (PubChem CID 66962494) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine
PubChem CID66962494
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine
SMILESCS(=O)(=O)c1ccc(C(NCC(F)(F)F)C(c2cccnc2)c2cccnc2)cc1
InChIInChI=1S/C21H20F3N3O2S/c1-30(28,29)18-8-6-15(7-9-18)20(27-14-21(22,23)24)19(16-4-2-10-25-12-16)17-5-3-11-26-13-17/h2-13,19-20,27H,14H2,1H3
InChIKeyXEOFPEFEDUQOSC-UHFFFAOYSA-N
XLogP3.91
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine (CID 66962494) is 2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine is CS(=O)(=O)c1ccc(C(NCC(F)(F)F)C(c2cccnc2)c2cccnc2)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine?
The InChIKey is XEOFPEFEDUQOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-30(28,29)18-8-6-15(7-9-18)20(27-14-21(22,23)24)19(16-4-2-10-25-12-16)17-5-3-11-26-13-17/h2-13,19-20,27H,14H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine?
2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine has a molecular weight of 435.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-(4-methylsulfonylphenyl)-2,2-dipyridin-3-ylethyl]ethanamine is sourced from PubChem (CID 66962494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).