1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine

C28H28ClF5N2O2S — CID 162648107

IUPAC1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H28ClF5N2O2S/c29-27-13-12-24(19-26(27)28(32,33)34)39(37,38)36-17-15-35(16-18-36)14-2-1-3-25(20-4-8-22(30)9-5-20)21-6-10-23(31)11-7-21/h4-13,19,25H,1-3,14-18H2
InChIKeyRBWGPQRTSKGORR-UHFFFAOYSA-N
MW587.05 g/mol
LogP6.95
Rot. Bonds9

About 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine

1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 162648107) has the molecular formula C28H28ClF5N2O2S and a molecular weight of 587.05 g/mol. Its IUPAC name is 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID162648107
Molecular FormulaC28H28ClF5N2O2S
Molecular Weight587.05 g/mol
Exact Mass586.15
IUPAC Name1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H28ClF5N2O2S/c29-27-13-12-24(19-26(27)28(32,33)34)39(37,38)36-17-15-35(16-18-36)14-2-1-3-25(20-4-8-22(30)9-5-20)21-6-10-23(31)11-7-21/h4-13,19,25H,1-3,14-18H2
InChIKeyRBWGPQRTSKGORR-UHFFFAOYSA-N
XLogP6.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.05
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 162648107) is 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is RBWGPQRTSKGORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF5N2O2S/c29-27-13-12-24(19-26(27)28(32,33)34)39(37,38)36-17-15-35(16-18-36)14-2-1-3-25(20-4-8-22(30)9-5-20)21-6-10-23(31)11-7-21/h4-13,19,25H,1-3,14-18H2.
What are the key properties of 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 587.05 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 162648107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).