5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

C21H18F6N4O3S — CID 142533939

IUPAC5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cc(C#N)c(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)CC1
InChIInChI=1S/C21H18F6N4O3S/c1-2-35(33,34)31-9-7-30(8-10-31)19(32)16-11-14(12-28)17(29-18(16)21(25,26)27)13-3-5-15(6-4-13)20(22,23)24/h3-6,11H,2,7-10H2,1H3
InChIKeyBWKRBMSTJKQWMP-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.77
Rot. Bonds4

About 5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (PubChem CID 142533939) has the molecular formula C21H18F6N4O3S and a molecular weight of 520.46 g/mol. Its IUPAC name is 5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
PubChem CID142533939
Molecular FormulaC21H18F6N4O3S
Molecular Weight520.46 g/mol
Exact Mass520.10
IUPAC Name5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cc(C#N)c(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)CC1
InChIInChI=1S/C21H18F6N4O3S/c1-2-35(33,34)31-9-7-30(8-10-31)19(32)16-11-14(12-28)17(29-18(16)21(25,26)27)13-3-5-15(6-4-13)20(22,23)24/h3-6,11H,2,7-10H2,1H3
InChIKeyBWKRBMSTJKQWMP-UHFFFAOYSA-N
XLogP3.77
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (CID 142533939) is 5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is CCS(=O)(=O)N1CCN(C(=O)c2cc(C#N)c(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)CC1.
What is the InChIKey of 5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The InChIKey is BWKRBMSTJKQWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O3S/c1-2-35(33,34)31-9-7-30(8-10-31)19(32)16-11-14(12-28)17(29-18(16)21(25,26)27)13-3-5-15(6-4-13)20(22,23)24/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile has a molecular weight of 520.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 142533939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).