(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C21H24F3N5O4S — CID 11214181

IUPAC(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C21H24F3N5O4S/c1-34(31,32)16-2-3-18(27-8-10-33-11-9-27)17(12-16)19(30)28-4-6-29(7-5-28)20-25-13-15(14-26-20)21(22,23)24/h2-3,12-14H,4-11H2,1H3
InChIKeyHDEFFZDBTIBFHS-UHFFFAOYSA-N
MW499.52 g/mol
LogP1.70
Rot. Bonds4

About (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 11214181) has the molecular formula C21H24F3N5O4S and a molecular weight of 499.52 g/mol. Its IUPAC name is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID11214181
Molecular FormulaC21H24F3N5O4S
Molecular Weight499.52 g/mol
Exact Mass499.15
IUPAC Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C21H24F3N5O4S/c1-34(31,32)16-2-3-18(27-8-10-33-11-9-27)17(12-16)19(30)28-4-6-29(7-5-28)20-25-13-15(14-26-20)21(22,23)24/h2-3,12-14H,4-11H2,1H3
InChIKeyHDEFFZDBTIBFHS-UHFFFAOYSA-N
XLogP1.70
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone 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-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 11214181) is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is HDEFFZDBTIBFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4S/c1-34(31,32)16-2-3-18(27-8-10-33-11-9-27)17(12-16)19(30)28-4-6-29(7-5-28)20-25-13-15(14-26-20)21(22,23)24/h2-3,12-14H,4-11H2,1H3.
What are the key properties of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 499.52 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 11214181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).