3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid

C21H28F4N2O3 — CID 72547123

IUPAC3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid
SMILESCCC1CCN([C@@H](C(=O)Nc2cc(CCC(=O)O)ccc2F)[C@@H](C)C(F)(F)F)CC1
InChIInChI=1S/C21H28F4N2O3/c1-3-14-8-10-27(11-9-14)19(13(2)21(23,24)25)20(30)26-17-12-15(4-6-16(17)22)5-7-18(28)29/h4,6,12-14,19H,3,5,7-11H2,1-2H3,(H,26,30)(H,28,29)/t13-,19-/m1/s1
InChIKeyRTGKWNHKGSZFSA-BFUOFWGJSA-N
MW432.46 g/mol
LogP4.47
Rot. Bonds8

About 3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid

3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid (PubChem CID 72547123) has the molecular formula C21H28F4N2O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid
PubChem CID72547123
Molecular FormulaC21H28F4N2O3
Molecular Weight432.46 g/mol
Exact Mass432.20
IUPAC Name3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid
SMILESCCC1CCN([C@@H](C(=O)Nc2cc(CCC(=O)O)ccc2F)[C@@H](C)C(F)(F)F)CC1
InChIInChI=1S/C21H28F4N2O3/c1-3-14-8-10-27(11-9-14)19(13(2)21(23,24)25)20(30)26-17-12-15(4-6-16(17)22)5-7-18(28)29/h4,6,12-14,19H,3,5,7-11H2,1-2H3,(H,26,30)(H,28,29)/t13-,19-/m1/s1
InChIKeyRTGKWNHKGSZFSA-BFUOFWGJSA-N
XLogP4.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid (CID 72547123) is 3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid is CCC1CCN([C@@H](C(=O)Nc2cc(CCC(=O)O)ccc2F)[C@@H](C)C(F)(F)F)CC1.
What is the InChIKey of 3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid?
The InChIKey is RTGKWNHKGSZFSA-BFUOFWGJSA-N. The full InChI is InChI=1S/C21H28F4N2O3/c1-3-14-8-10-27(11-9-14)19(13(2)21(23,24)25)20(30)26-17-12-15(4-6-16(17)22)5-7-18(28)29/h4,6,12-14,19H,3,5,7-11H2,1-2H3,(H,26,30)(H,28,29)/t13-,19-/m1/s1.
What are the key properties of 3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid?
3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid has a molecular weight of 432.46 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2R,3R)-2-(4-ethylpiperidin-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 72547123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).