3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide

C26H23F3N6O2S — CID 25004024

IUPAC3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccccn4)CC3)c2-c2ccccc2)c1
InChIInChI=1S/C26H23F3N6O2S/c27-26(28,29)25-32-23(19-9-6-10-20(17-19)38(30,36)37)22(18-7-2-1-3-8-18)24(33-25)35-15-13-34(14-16-35)21-11-4-5-12-31-21/h1-12,17H,13-16H2,(H2,30,36,37)
InChIKeyQHDFBRAINNIQSC-UHFFFAOYSA-N
MW540.57 g/mol
LogP4.20
Rot. Bonds5

About 3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide

3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 25004024) has the molecular formula C26H23F3N6O2S and a molecular weight of 540.57 g/mol. Its IUPAC name is 3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID25004024
Molecular FormulaC26H23F3N6O2S
Molecular Weight540.57 g/mol
Exact Mass540.16
IUPAC Name3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccccn4)CC3)c2-c2ccccc2)c1
InChIInChI=1S/C26H23F3N6O2S/c27-26(28,29)25-32-23(19-9-6-10-20(17-19)38(30,36)37)22(18-7-2-1-3-8-18)24(33-25)35-15-13-34(14-16-35)21-11-4-5-12-31-21/h1-12,17H,13-16H2,(H2,30,36,37)
InChIKeyQHDFBRAINNIQSC-UHFFFAOYSA-N
XLogP4.20
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (CID 25004024) is 3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccccn4)CC3)c2-c2ccccc2)c1.
What is the InChIKey of 3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is QHDFBRAINNIQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2S/c27-26(28,29)25-32-23(19-9-6-10-20(17-19)38(30,36)37)22(18-7-2-1-3-8-18)24(33-25)35-15-13-34(14-16-35)21-11-4-5-12-31-21/h1-12,17H,13-16H2,(H2,30,36,37).
What are the key properties of 3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 540.57 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 25004024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).