2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile

C20H15F6N3O3S — CID 26898983

IUPAC2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H15F6N3O3S/c21-19(22,23)15-9-14(10-16(11-15)20(24,25)26)18(30)28-5-7-29(8-6-28)33(31,32)17-4-2-1-3-13(17)12-27/h1-4,9-11H,5-8H2
InChIKeyPCKGLYYXXNCOHH-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.74
Rot. Bonds3

About 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 26898983) has the molecular formula C20H15F6N3O3S and a molecular weight of 491.41 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID26898983
Molecular FormulaC20H15F6N3O3S
Molecular Weight491.41 g/mol
Exact Mass491.07
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H15F6N3O3S/c21-19(22,23)15-9-14(10-16(11-15)20(24,25)26)18(30)28-5-7-29(8-6-28)33(31,32)17-4-2-1-3-13(17)12-27/h1-4,9-11H,5-8H2
InChIKeyPCKGLYYXXNCOHH-UHFFFAOYSA-N
XLogP3.74
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678225
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
2-[4-[4-(4-fluorophenoxy)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679940
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27807016
2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 98404317
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
(4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 27757367

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 26898983) is 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is PCKGLYYXXNCOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O3S/c21-19(22,23)15-9-14(10-16(11-15)20(24,25)26)18(30)28-5-7-29(8-6-28)33(31,32)17-4-2-1-3-13(17)12-27/h1-4,9-11H,5-8H2.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 491.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 26898983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).