(Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid

C26H26FNO4 — CID 90022789

IUPAC(Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid
SMILESCC(C1=CCc2c1cccc2-c1ccc(F)cc1)C1CCCCN1/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C26H26FNO4/c1-16(23-7-2-3-14-28(23)24(26(31)32)15-25(29)30)19-12-13-22-20(5-4-6-21(19)22)17-8-10-18(27)11-9-17/h4-6,8-12,15-16,23H,2-3,7,13-14H2,1H3,(H,29,30)(H,31,32)/b24-15-
InChIKeyFBGFMXWYFWFXAV-IWIPYMOSSA-N
MW435.50 g/mol
LogP4.98
Rot. Bonds6

About (Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid

(Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid (PubChem CID 90022789) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is (Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid
PubChem CID90022789
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name(Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid
SMILESCC(C1=CCc2c1cccc2-c1ccc(F)cc1)C1CCCCN1/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C26H26FNO4/c1-16(23-7-2-3-14-28(23)24(26(31)32)15-25(29)30)19-12-13-22-20(5-4-6-21(19)22)17-8-10-18(27)11-9-17/h4-6,8-12,15-16,23H,2-3,7,13-14H2,1H3,(H,29,30)(H,31,32)/b24-15-
InChIKeyFBGFMXWYFWFXAV-IWIPYMOSSA-N
XLogP4.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.98
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 (Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid (CID 90022789) is (Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid is CC(C1=CCc2c1cccc2-c1ccc(F)cc1)C1CCCCN1/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid?
The InChIKey is FBGFMXWYFWFXAV-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-16(23-7-2-3-14-28(23)24(26(31)32)15-25(29)30)19-12-13-22-20(5-4-6-21(19)22)17-8-10-18(27)11-9-17/h4-6,8-12,15-16,23H,2-3,7,13-14H2,1H3,(H,29,30)(H,31,32)/b24-15-.
What are the key properties of (Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid?
(Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid has a molecular weight of 435.50 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-[1-[4-(4-fluorophenyl)-3H-inden-1-yl]ethyl]piperidin-1-yl]but-2-enedioic acid is sourced from PubChem (CID 90022789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).