4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine

C22H21F3N4O2S — CID 58089453

IUPAC4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCNCC3)c2-c2ccccc2)cc1
InChIInChI=1S/C22H21F3N4O2S/c1-32(30,31)17-9-7-16(8-10-17)19-18(15-5-3-2-4-6-15)20(29-13-11-26-12-14-29)28-21(27-19)22(23,24)25/h2-10,26H,11-14H2,1H3
InChIKeyWQVNYCRQMJNUCV-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.64
Rot. Bonds4

About 4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine

4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine (PubChem CID 58089453) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine
PubChem CID58089453
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCNCC3)c2-c2ccccc2)cc1
InChIInChI=1S/C22H21F3N4O2S/c1-32(30,31)17-9-7-16(8-10-17)19-18(15-5-3-2-4-6-15)20(29-13-11-26-12-14-29)28-21(27-19)22(23,24)25/h2-10,26H,11-14H2,1H3
InChIKeyWQVNYCRQMJNUCV-UHFFFAOYSA-N
XLogP3.64
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine (CID 58089453) is 4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCNCC3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine?
The InChIKey is WQVNYCRQMJNUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-32(30,31)17-9-7-16(8-10-17)19-18(15-5-3-2-4-6-15)20(29-13-11-26-12-14-29)28-21(27-19)22(23,24)25/h2-10,26H,11-14H2,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine?
4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine has a molecular weight of 462.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-5-phenyl-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 58089453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).