2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine

C22H20F4N4O2S — CID 118883504

IUPAC2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1cccc(N2CCN(c3nccc(C(F)(F)F)n3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H20F4N4O2S/c1-33(31,32)18-4-2-3-17(13-18)29-11-12-30(19(14-29)15-5-7-16(23)8-6-15)21-27-10-9-20(28-21)22(24,25)26/h2-10,13,19H,11-12,14H2,1H3/t19-/m0/s1
InChIKeyYBOVOEBYAFAWAS-IBGZPJMESA-N
MW480.49 g/mol
LogP4.11
Rot. Bonds4

About 2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 118883504) has the molecular formula C22H20F4N4O2S and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID118883504
Molecular FormulaC22H20F4N4O2S
Molecular Weight480.49 g/mol
Exact Mass480.12
IUPAC Name2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1cccc(N2CCN(c3nccc(C(F)(F)F)n3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H20F4N4O2S/c1-33(31,32)18-4-2-3-17(13-18)29-11-12-30(19(14-29)15-5-7-16(23)8-6-15)21-27-10-9-20(28-21)22(24,25)26/h2-10,13,19H,11-12,14H2,1H3/t19-/m0/s1
InChIKeyYBOVOEBYAFAWAS-IBGZPJMESA-N
XLogP4.11
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 118883504) is 2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1cccc(N2CCN(c3nccc(C(F)(F)F)n3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is YBOVOEBYAFAWAS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F4N4O2S/c1-33(31,32)18-4-2-3-17(13-18)29-11-12-30(19(14-29)15-5-7-16(23)8-6-15)21-27-10-9-20(28-21)22(24,25)26/h2-10,13,19H,11-12,14H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 480.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 118883504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).