(Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol

C26H30F3NO5 — CID 5357353

IUPAC(Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESO=C(O)/C=C\C(=O)O.OC(CCCN1CCCCC1)(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO.C4H4O4/c23-22(24,25)20-12-10-19(11-13-20)21(27,18-8-3-1-4-9-18)14-7-17-26-15-5-2-6-16-26;5-3(6)1-2-4(7)8/h1,3-4,8-13,27H,2,5-7,14-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVEOVWVIXHOHZQF-BTJKTKAUSA-N
MW493.52 g/mol
LogP4.92
Rot. Bonds8

About (Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol

(Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 5357353) has the molecular formula C26H30F3NO5 and a molecular weight of 493.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID5357353
Molecular FormulaC26H30F3NO5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC Name(Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESO=C(O)/C=C\C(=O)O.OC(CCCN1CCCCC1)(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO.C4H4O4/c23-22(24,25)20-12-10-19(11-13-20)21(27,18-8-3-1-4-9-18)14-7-17-26-15-5-2-6-16-26;5-3(6)1-2-4(7)8/h1,3-4,8-13,27H,2,5-7,14-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVEOVWVIXHOHZQF-BTJKTKAUSA-N
XLogP4.92
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol (CID 5357353) is (Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol is O=C(O)/C=C\C(=O)O.OC(CCCN1CCCCC1)(c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is VEOVWVIXHOHZQF-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H26F3NO.C4H4O4/c23-22(24,25)20-12-10-19(11-13-20)21(27,18-8-3-1-4-9-18)14-7-17-26-15-5-2-6-16-26;5-3(6)1-2-4(7)8/h1,3-4,8-13,27H,2,5-7,14-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol?
(Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 493.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 5357353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).