3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid

C17H16F4N2O2S — CID 66972324

IUPAC3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
SMILESO=C(O)C(CSCc1ccccn1)N[C@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C17H16F4N2O2S/c18-12-6-4-11(5-7-12)15(17(19,20)21)23-14(16(24)25)10-26-9-13-3-1-2-8-22-13/h1-8,14-15,23H,9-10H2,(H,24,25)/t14?,15-/m1/s1
InChIKeyXMLXHTFUDGRDGL-YSSOQSIOSA-N
MW388.39 g/mol
LogP3.80
Rot. Bonds8

About 3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid

3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid (PubChem CID 66972324) has the molecular formula C17H16F4N2O2S and a molecular weight of 388.39 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
PubChem CID66972324
Molecular FormulaC17H16F4N2O2S
Molecular Weight388.39 g/mol
Exact Mass388.09
IUPAC Name3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
SMILESO=C(O)C(CSCc1ccccn1)N[C@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C17H16F4N2O2S/c18-12-6-4-11(5-7-12)15(17(19,20)21)23-14(16(24)25)10-26-9-13-3-1-2-8-22-13/h1-8,14-15,23H,9-10H2,(H,24,25)/t14?,15-/m1/s1
InChIKeyXMLXHTFUDGRDGL-YSSOQSIOSA-N
XLogP3.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid (CID 66972324) is 3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid is O=C(O)C(CSCc1ccccn1)N[C@H](c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The InChIKey is XMLXHTFUDGRDGL-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H16F4N2O2S/c18-12-6-4-11(5-7-12)15(17(19,20)21)23-14(16(24)25)10-26-9-13-3-1-2-8-22-13/h1-8,14-15,23H,9-10H2,(H,24,25)/t14?,15-/m1/s1.
What are the key properties of 3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid has a molecular weight of 388.39 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 66972324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).