5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine

C17H18F4N4O2S — CID 56682645

IUPAC5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine
SMILESCS(=O)(=O)N1CCN(C(c2cncnc2)c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C17H18F4N4O2S/c1-28(26,27)25-6-4-24(5-7-25)16(12-9-22-11-23-10-12)14-3-2-13(8-15(14)18)17(19,20)21/h2-3,8-11,16H,4-7H2,1H3
InChIKeyTXJQQKATRADULL-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.30
Rot. Bonds4

About 5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine

5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine (PubChem CID 56682645) has the molecular formula C17H18F4N4O2S and a molecular weight of 418.42 g/mol. Its IUPAC name is 5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine.

Molecular Properties

Compound Name5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine
PubChem CID56682645
Molecular FormulaC17H18F4N4O2S
Molecular Weight418.42 g/mol
Exact Mass418.11
IUPAC Name5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine
SMILESCS(=O)(=O)N1CCN(C(c2cncnc2)c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C17H18F4N4O2S/c1-28(26,27)25-6-4-24(5-7-25)16(12-9-22-11-23-10-12)14-3-2-13(8-15(14)18)17(19,20)21/h2-3,8-11,16H,4-7H2,1H3
InChIKeyTXJQQKATRADULL-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine?
The IUPAC name of 5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine (CID 56682645) is 5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine.
What is the SMILES notation for 5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine?
The canonical SMILES for 5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine is CS(=O)(=O)N1CCN(C(c2cncnc2)c2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of 5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine?
The InChIKey is TXJQQKATRADULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O2S/c1-28(26,27)25-6-4-24(5-7-25)16(12-9-22-11-23-10-12)14-3-2-13(8-15(14)18)17(19,20)21/h2-3,8-11,16H,4-7H2,1H3.
What are the key properties of 5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine?
5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine has a molecular weight of 418.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-4-(trifluoromethyl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine is sourced from PubChem (CID 56682645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).