2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile

C27H25ClF3N3O3S — CID 46099045

IUPAC2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H25ClF3N3O3S/c28-24-11-7-21(8-12-24)25(37-19-20-5-9-23(10-6-20)27(29,30)31)18-33-13-15-34(16-14-33)38(35,36)26-4-2-1-3-22(26)17-32/h1-12,25H,13-16,18-19H2
InChIKeyDPCJMOPOADEJOS-UHFFFAOYSA-N
MW564.03 g/mol
LogP5.49
Rot. Bonds8

About 2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 46099045) has the molecular formula C27H25ClF3N3O3S and a molecular weight of 564.03 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID46099045
Molecular FormulaC27H25ClF3N3O3S
Molecular Weight564.03 g/mol
Exact Mass563.13
IUPAC Name2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H25ClF3N3O3S/c28-24-11-7-21(8-12-24)25(37-19-20-5-9-23(10-6-20)27(29,30)31)18-33-13-15-34(16-14-33)38(35,36)26-4-2-1-3-22(26)17-32/h1-12,25H,13-16,18-19H2
InChIKeyDPCJMOPOADEJOS-UHFFFAOYSA-N
XLogP5.49
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.03
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile (CID 46099045) is 2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is DPCJMOPOADEJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O3S/c28-24-11-7-21(8-12-24)25(37-19-20-5-9-23(10-6-20)27(29,30)31)18-33-13-15-34(16-14-33)38(35,36)26-4-2-1-3-22(26)17-32/h1-12,25H,13-16,18-19H2.
What are the key properties of 2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 564.03 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 46099045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).