1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine

C20H20ClF3N4O2S — CID 154697692

IUPAC1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine
SMILESO=S(=O)(c1ccc(N2C=NNC2)c(N2CCCCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF3N4O2S/c21-17-6-4-14(10-16(17)20(22,23)24)31(29,30)15-5-7-18(28-12-25-26-13-28)19(11-15)27-8-2-1-3-9-27/h4-7,10-12,26H,1-3,8-9,13H2
InChIKeyHQFZSOSLZDMXEJ-UHFFFAOYSA-N
MW472.92 g/mol
LogP4.49
Rot. Bonds4

About 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine

1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine (PubChem CID 154697692) has the molecular formula C20H20ClF3N4O2S and a molecular weight of 472.92 g/mol. Its IUPAC name is 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine.

Molecular Properties

Compound Name1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine
PubChem CID154697692
Molecular FormulaC20H20ClF3N4O2S
Molecular Weight472.92 g/mol
Exact Mass472.09
IUPAC Name1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine
SMILESO=S(=O)(c1ccc(N2C=NNC2)c(N2CCCCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF3N4O2S/c21-17-6-4-14(10-16(17)20(22,23)24)31(29,30)15-5-7-18(28-12-25-26-13-28)19(11-15)27-8-2-1-3-9-27/h4-7,10-12,26H,1-3,8-9,13H2
InChIKeyHQFZSOSLZDMXEJ-UHFFFAOYSA-N
XLogP4.49
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine?
The IUPAC name of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine (CID 154697692) is 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine.
What is the SMILES notation for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine?
The canonical SMILES for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine is O=S(=O)(c1ccc(N2C=NNC2)c(N2CCCCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine?
The InChIKey is HQFZSOSLZDMXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O2S/c21-17-6-4-14(10-16(17)20(22,23)24)31(29,30)15-5-7-18(28-12-25-26-13-28)19(11-15)27-8-2-1-3-9-27/h4-7,10-12,26H,1-3,8-9,13H2.
What are the key properties of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine?
1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine has a molecular weight of 472.92 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine is sourced from PubChem (CID 154697692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).