3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid

C19H24FN3O3 — CID 70075918

IUPAC3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(N2CCN(CCC3CCNCC3)C2=O)c(F)c1
InChIInChI=1S/C19H24FN3O3/c20-16-13-15(2-4-18(24)25)1-3-17(16)23-12-11-22(19(23)26)10-7-14-5-8-21-9-6-14/h1-4,13-14,21H,5-12H2,(H,24,25)
InChIKeyJQCUCGLHCDGJOQ-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.56
Rot. Bonds6

About 3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid

3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 70075918) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid
PubChem CID70075918
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(N2CCN(CCC3CCNCC3)C2=O)c(F)c1
InChIInChI=1S/C19H24FN3O3/c20-16-13-15(2-4-18(24)25)1-3-17(16)23-12-11-22(19(23)26)10-7-14-5-8-21-9-6-14/h1-4,13-14,21H,5-12H2,(H,24,25)
InChIKeyJQCUCGLHCDGJOQ-UHFFFAOYSA-N
XLogP2.56
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid (CID 70075918) is 3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(N2CCN(CCC3CCNCC3)C2=O)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is JQCUCGLHCDGJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3/c20-16-13-15(2-4-18(24)25)1-3-17(16)23-12-11-22(19(23)26)10-7-14-5-8-21-9-6-14/h1-4,13-14,21H,5-12H2,(H,24,25).
What are the key properties of 3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid?
3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70075918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).