2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C20H22F4N4O4S — CID 118872025

IUPAC2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C20H22F4N4O4S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)33(3,31)32)6-7-28(15)19-25-9-13(18(29)30)17(26-19)20(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3,(H,29,30)
InChIKeyXYPNFBOCCSMVND-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.09
Rot. Bonds5

About 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 118872025) has the molecular formula C20H22F4N4O4S and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID118872025
Molecular FormulaC20H22F4N4O4S
Molecular Weight490.48 g/mol
Exact Mass490.13
IUPAC Name2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C20H22F4N4O4S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)33(3,31)32)6-7-28(15)19-25-9-13(18(29)30)17(26-19)20(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3,(H,29,30)
InChIKeyXYPNFBOCCSMVND-UHFFFAOYSA-N
XLogP3.09
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 118872025) is 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is XYPNFBOCCSMVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O4S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)33(3,31)32)6-7-28(15)19-25-9-13(18(29)30)17(26-19)20(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 490.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118872025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).