3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid

C24H27FN2O5 — CID 91641497

IUPAC3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)C1CCN(C(=O)CCNC(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C24H27FN2O5/c25-19-5-3-17(4-6-19)21(16-24(30)31)18-10-13-27(14-11-18)23(29)9-12-26-22(28)8-7-20-2-1-15-32-20/h1-8,15,18,21H,9-14,16H2,(H,26,28)(H,30,31)/b8-7+
InChIKeyJADQBERBBKTCFD-BQYQJAHWSA-N
MW442.49 g/mol
LogP3.44
Rot. Bonds9

About 3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid

3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid (PubChem CID 91641497) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid
PubChem CID91641497
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)C1CCN(C(=O)CCNC(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C24H27FN2O5/c25-19-5-3-17(4-6-19)21(16-24(30)31)18-10-13-27(14-11-18)23(29)9-12-26-22(28)8-7-20-2-1-15-32-20/h1-8,15,18,21H,9-14,16H2,(H,26,28)(H,30,31)/b8-7+
InChIKeyJADQBERBBKTCFD-BQYQJAHWSA-N
XLogP3.44
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
CID 39471393
(E)-N-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
CID 39567549
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 7700192
(E)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(furan-2-yl)prop-2-enamide
CID 7721839
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 62033778
2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
CID 55108577
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852
(E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
CID 39440498
3-(furan-2-yl)-N-(piperidin-4-ylmethyl)prop-2-enamide
CID 76923291
N-cyclopropyl-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 55615480
3-(furan-2-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 110887300
4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104963667

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid (CID 91641497) is 3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid is O=C(O)CC(c1ccc(F)cc1)C1CCN(C(=O)CCNC(=O)/C=C/c2ccco2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid?
The InChIKey is JADQBERBBKTCFD-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H27FN2O5/c25-19-5-3-17(4-6-19)21(16-24(30)31)18-10-13-27(14-11-18)23(29)9-12-26-22(28)8-7-20-2-1-15-32-20/h1-8,15,18,21H,9-14,16H2,(H,26,28)(H,30,31)/b8-7+.
What are the key properties of 3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid?
3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid has a molecular weight of 442.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 91641497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).