(1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C28H26F3N5O3S — CID 24958293

IUPAC(1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCn1cccc1C(=O)N1CCN(c2nc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)c2-c2ccccc2)CC1
InChIInChI=1S/C28H26F3N5O3S/c1-34-14-6-9-22(34)26(37)36-17-15-35(16-18-36)25-23(19-7-4-3-5-8-19)24(32-27(33-25)28(29,30)31)20-10-12-21(13-11-20)40(2,38)39/h3-14H,15-18H2,1-2H3
InChIKeySSIIWLCPUHLLIY-UHFFFAOYSA-N
MW569.61 g/mol
LogP4.53
Rot. Bonds5

About (1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 24958293) has the molecular formula C28H26F3N5O3S and a molecular weight of 569.61 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID24958293
Molecular FormulaC28H26F3N5O3S
Molecular Weight569.61 g/mol
Exact Mass569.17
IUPAC Name(1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCn1cccc1C(=O)N1CCN(c2nc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)c2-c2ccccc2)CC1
InChIInChI=1S/C28H26F3N5O3S/c1-34-14-6-9-22(34)26(37)36-17-15-35(16-18-36)25-23(19-7-4-3-5-8-19)24(32-27(33-25)28(29,30)31)20-10-12-21(13-11-20)40(2,38)39/h3-14H,15-18H2,1-2H3
InChIKeySSIIWLCPUHLLIY-UHFFFAOYSA-N
XLogP4.53
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 24958293) is (1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cn1cccc1C(=O)N1CCN(c2nc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)c2-c2ccccc2)CC1.
What is the InChIKey of (1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is SSIIWLCPUHLLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3S/c1-34-14-6-9-22(34)26(37)36-17-15-35(16-18-36)25-23(19-7-4-3-5-8-19)24(32-27(33-25)28(29,30)31)20-10-12-21(13-11-20)40(2,38)39/h3-14H,15-18H2,1-2H3.
What are the key properties of (1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 569.61 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 24958293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).