3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid

C20H26F4N2O3 — CID 72547122

IUPAC3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid
SMILESCC1CCN([C@@H](C(=O)Nc2cc(CCC(=O)O)ccc2F)[C@@H](C)C(F)(F)F)CC1
InChIInChI=1S/C20H26F4N2O3/c1-12-7-9-26(10-8-12)18(13(2)20(22,23)24)19(29)25-16-11-14(3-5-15(16)21)4-6-17(27)28/h3,5,11-13,18H,4,6-10H2,1-2H3,(H,25,29)(H,27,28)/t13-,18-/m1/s1
InChIKeyASKPNNSDVISCOP-FZKQIMNGSA-N
MW418.43 g/mol
LogP4.08
Rot. Bonds7

About 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid

3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid (PubChem CID 72547122) has the molecular formula C20H26F4N2O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid
PubChem CID72547122
Molecular FormulaC20H26F4N2O3
Molecular Weight418.43 g/mol
Exact Mass418.19
IUPAC Name3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid
SMILESCC1CCN([C@@H](C(=O)Nc2cc(CCC(=O)O)ccc2F)[C@@H](C)C(F)(F)F)CC1
InChIInChI=1S/C20H26F4N2O3/c1-12-7-9-26(10-8-12)18(13(2)20(22,23)24)19(29)25-16-11-14(3-5-15(16)21)4-6-17(27)28/h3,5,11-13,18H,4,6-10H2,1-2H3,(H,25,29)(H,27,28)/t13-,18-/m1/s1
InChIKeyASKPNNSDVISCOP-FZKQIMNGSA-N
XLogP4.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid (CID 72547122) is 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid is CC1CCN([C@@H](C(=O)Nc2cc(CCC(=O)O)ccc2F)[C@@H](C)C(F)(F)F)CC1.
What is the InChIKey of 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid?
The InChIKey is ASKPNNSDVISCOP-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H26F4N2O3/c1-12-7-9-26(10-8-12)18(13(2)20(22,23)24)19(29)25-16-11-14(3-5-15(16)21)4-6-17(27)28/h3,5,11-13,18H,4,6-10H2,1-2H3,(H,25,29)(H,27,28)/t13-,18-/m1/s1.
What are the key properties of 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid?
3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid has a molecular weight of 418.43 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 72547122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).