(4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C22H19F3N4O3S — CID 44611962

IUPAC(4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccccn2)ccn1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H19F3N4O3S/c23-22(24,25)17-4-6-18(7-5-17)33(31,32)29-13-11-28(12-14-29)21(30)20-15-16(8-10-27-20)19-3-1-2-9-26-19/h1-10,15H,11-14H2
InChIKeyKFJQSKGXEYBYFY-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.31
Rot. Bonds4

About (4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 44611962) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is (4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID44611962
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC Name(4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccccn2)ccn1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H19F3N4O3S/c23-22(24,25)17-4-6-18(7-5-17)33(31,32)29-13-11-28(12-14-29)21(30)20-15-16(8-10-27-20)19-3-1-2-9-26-19/h1-10,15H,11-14H2
InChIKeyKFJQSKGXEYBYFY-UHFFFAOYSA-N
XLogP3.31
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 44611962) is (4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(c1cc(-c2ccccn2)ccn1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is KFJQSKGXEYBYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c23-22(24,25)17-4-6-18(7-5-17)33(31,32)29-13-11-28(12-14-29)21(30)20-15-16(8-10-27-20)19-3-1-2-9-26-19/h1-10,15H,11-14H2.
What are the key properties of (4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 476.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-2-yl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 44611962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).