2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine

C22H21F3N4O2S — CID 127049312

IUPAC2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1cccc(N2CCN(c3nccc(C(F)(F)F)n3)C(c3ccccc3)C2)c1
InChIInChI=1S/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
InChIKeyGWLPLKIBBKZUGZ-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.97
Rot. Bonds4

About 2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 127049312) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID127049312
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1cccc(N2CCN(c3nccc(C(F)(F)F)n3)C(c3ccccc3)C2)c1
InChIInChI=1S/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
InChIKeyGWLPLKIBBKZUGZ-UHFFFAOYSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 127049312) is 2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1cccc(N2CCN(c3nccc(C(F)(F)F)n3)C(c3ccccc3)C2)c1.
What is the InChIKey of 2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is GWLPLKIBBKZUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3.
What are the key properties of 2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 462.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 127049312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).