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

C28H24F4N6O3S — CID 25004703

IUPACN-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)nc2N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C28H24F4N6O3S/c1-18(39)36-42(40,41)22-6-4-5-20(17-22)24-25(19-8-10-21(29)11-9-19)34-27(28(30,31)32)35-26(24)38-15-13-37(14-16-38)23-7-2-3-12-33-23/h2-12,17H,13-16H2,1H3,(H,36,39)
InChIKeyGDMQTKOYJLKKRP-UHFFFAOYSA-N
MW600.60 g/mol
LogP4.51
Rot. Bonds6

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

N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide (PubChem CID 25004703) has the molecular formula C28H24F4N6O3S and a molecular weight of 600.60 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide
PubChem CID25004703
Molecular FormulaC28H24F4N6O3S
Molecular Weight600.60 g/mol
Exact Mass600.16
IUPAC NameN-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)nc2N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C28H24F4N6O3S/c1-18(39)36-42(40,41)22-6-4-5-20(17-22)24-25(19-8-10-21(29)11-9-19)34-27(28(30,31)32)35-26(24)38-15-13-37(14-16-38)23-7-2-3-12-33-23/h2-12,17H,13-16H2,1H3,(H,36,39)
InChIKeyGDMQTKOYJLKKRP-UHFFFAOYSA-N
XLogP4.51
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide (CID 25004703) is N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)nc2N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide?
The InChIKey is GDMQTKOYJLKKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O3S/c1-18(39)36-42(40,41)22-6-4-5-20(17-22)24-25(19-8-10-21(29)11-9-19)34-27(28(30,31)32)35-26(24)38-15-13-37(14-16-38)23-7-2-3-12-33-23/h2-12,17H,13-16H2,1H3,(H,36,39).
What are the key properties of N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide?
N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide has a molecular weight of 600.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 25004703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).