3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane

C26H28Cl2F2N2O4S — CID 143445242

About 3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane

3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane (PubChem CID 143445242) has the molecular formula C26H28Cl2F2N2O4S and a molecular weight of 573.49 g/mol. Its IUPAC name is 3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane.

Molecular Properties

• Compound Name: 3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane
• PubChem CID: 143445242
• Molecular Formula: C26H28Cl2F2N2O4S
• Molecular Weight: 573.49 g/mol
• Exact Mass: 572.11
• IUPAC Name: 3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane
• SMILES: CCC.O=C(O)C(F)C(=O)NC1CCN(C(=O)/C=C/c2ccc(Sc3ccc(F)cc3)c(Cl)c2Cl)CC1
• InChI: InChI=1S/C23H20Cl2F2N2O4S.C3H8/c24-19-13(1-7-17(20(19)25)34-16-5-3-14(26)4-6-16)2-8-18(30)29-11-9-15(10-12-29)28-22(31)21(27)23(32)33;1-3-2/h1-8,15,21H,9-12H2,(H,28,31)(H,32,33);3H2,1-2H3/b8-2+
• InChIKey: KLUXSONLDOYDPG-VOKCZWNHSA-N
• XLogP: 6.24
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.49
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane?

The IUPAC name of 3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane (CID 143445242) is 3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane.

What is the SMILES notation for 3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane?

The canonical SMILES for 3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane is CCC.O=C(O)C(F)C(=O)NC1CCN(C(=O)/C=C/c2ccc(Sc3ccc(F)cc3)c(Cl)c2Cl)CC1.

What is the InChIKey of 3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane?

The InChIKey is KLUXSONLDOYDPG-VOKCZWNHSA-N. The full InChI is InChI=1S/C23H20Cl2F2N2O4S.C3H8/c24-19-13(1-7-17(20(19)25)34-16-5-3-14(26)4-6-16)2-8-18(30)29-11-9-15(10-12-29)28-22(31)21(27)23(32)33;1-3-2/h1-8,15,21H,9-12H2,(H,28,31)(H,32,33);3H2,1-2H3/b8-2+;.

What are the key properties of 3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane?

3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane has a molecular weight of 573.49 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane is sourced from PubChem (CID 143445242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).