1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine

C37H39F3N2 — CID 54308802

IUPAC1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine
SMILESFC(F)(F)c1cc(C=CC=Cc2ccc(N3CCCCC3)cc2)ccc1C=CC=Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C37H39F3N2/c38-37(39,40)36-29-32(13-4-3-11-30-16-21-34(22-17-30)41-25-7-1-8-26-41)15-20-33(36)14-6-5-12-31-18-23-35(24-19-31)42-27-9-2-10-28-42/h3-6,11-24,29H,1-2,7-10,25-28H2
InChIKeySJKRSXYELXLUIL-UHFFFAOYSA-N
MW568.73 g/mol
LogP10.14
Rot. Bonds8

About 1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine

1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine (PubChem CID 54308802) has the molecular formula C37H39F3N2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine.

Molecular Properties

Compound Name1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine
PubChem CID54308802
Molecular FormulaC37H39F3N2
Molecular Weight568.73 g/mol
Exact Mass568.31
IUPAC Name1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine
SMILESFC(F)(F)c1cc(C=CC=Cc2ccc(N3CCCCC3)cc2)ccc1C=CC=Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C37H39F3N2/c38-37(39,40)36-29-32(13-4-3-11-30-16-21-34(22-17-30)41-25-7-1-8-26-41)15-20-33(36)14-6-5-12-31-18-23-35(24-19-31)42-27-9-2-10-28-42/h3-6,11-24,29H,1-2,7-10,25-28H2
InChIKeySJKRSXYELXLUIL-UHFFFAOYSA-N
XLogP10.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine?
The IUPAC name of 1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine (CID 54308802) is 1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine.
What is the SMILES notation for 1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine?
The canonical SMILES for 1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine is FC(F)(F)c1cc(C=CC=Cc2ccc(N3CCCCC3)cc2)ccc1C=CC=Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine?
The InChIKey is SJKRSXYELXLUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N2/c38-37(39,40)36-29-32(13-4-3-11-30-16-21-34(22-17-30)41-25-7-1-8-26-41)15-20-33(36)14-6-5-12-31-18-23-35(24-19-31)42-27-9-2-10-28-42/h3-6,11-24,29H,1-2,7-10,25-28H2.
What are the key properties of 1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine?
1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine has a molecular weight of 568.73 g/mol, XLogP of 10.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[4-(4-piperidin-1-ylphenyl)buta-1,3-dienyl]-2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]piperidine is sourced from PubChem (CID 54308802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).