2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid

C21H22F3NO4 — CID 58255216

IUPAC2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIInChI=1S/C21H22F3NO4/c1-13(19-8-7-18(11-25-19)29-12-21(22,23)24)9-17(26)10-15-3-5-16(6-4-15)14(2)20(27)28/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,27,28)/t13-,14?/m0/s1
InChIKeyUIOQKYWQKSEYDC-LSLKUGRBSA-N
MW409.40 g/mol
LogP4.52
Rot. Bonds9

About 2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid

2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid (PubChem CID 58255216) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid
PubChem CID58255216
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIInChI=1S/C21H22F3NO4/c1-13(19-8-7-18(11-25-19)29-12-21(22,23)24)9-17(26)10-15-3-5-16(6-4-15)14(2)20(27)28/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,27,28)/t13-,14?/m0/s1
InChIKeyUIOQKYWQKSEYDC-LSLKUGRBSA-N
XLogP4.52
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid (CID 58255216) is 2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.
What is the InChIKey of 2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid?
The InChIKey is UIOQKYWQKSEYDC-LSLKUGRBSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-13(19-8-7-18(11-25-19)29-12-21(22,23)24)9-17(26)10-15-3-5-16(6-4-15)14(2)20(27)28/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,27,28)/t13-,14?/m0/s1.
What are the key properties of 2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid?
2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid has a molecular weight of 409.40 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid is sourced from PubChem (CID 58255216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).