4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine

C18H18Cl2F3NO2S — CID 174503521

IUPAC4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC(C2C=CCC(Cl)=C2)CC1
InChIInChI=1S/C18H18Cl2F3NO2S/c19-15-3-1-2-13(10-15)12-6-8-24(9-7-12)27(25,26)17-11-14(18(21,22)23)4-5-16(17)20/h1-2,4-5,10-13H,3,6-9H2
InChIKeyWLKFVMOGDBQYBK-UHFFFAOYSA-N
MW440.31 g/mol
LogP5.46
Rot. Bonds3

About 4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine

4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine (PubChem CID 174503521) has the molecular formula C18H18Cl2F3NO2S and a molecular weight of 440.31 g/mol. Its IUPAC name is 4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine
PubChem CID174503521
Molecular FormulaC18H18Cl2F3NO2S
Molecular Weight440.31 g/mol
Exact Mass439.04
IUPAC Name4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC(C2C=CCC(Cl)=C2)CC1
InChIInChI=1S/C18H18Cl2F3NO2S/c19-15-3-1-2-13(10-15)12-6-8-24(9-7-12)27(25,26)17-11-14(18(21,22)23)4-5-16(17)20/h1-2,4-5,10-13H,3,6-9H2
InChIKeyWLKFVMOGDBQYBK-UHFFFAOYSA-N
XLogP5.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.31
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine?
The IUPAC name of 4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine (CID 174503521) is 4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine is O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC(C2C=CCC(Cl)=C2)CC1.
What is the InChIKey of 4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine?
The InChIKey is WLKFVMOGDBQYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F3NO2S/c19-15-3-1-2-13(10-15)12-6-8-24(9-7-12)27(25,26)17-11-14(18(21,22)23)4-5-16(17)20/h1-2,4-5,10-13H,3,6-9H2.
What are the key properties of 4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine?
4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine has a molecular weight of 440.31 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorocyclohexa-2,5-dien-1-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 174503521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).