2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C24H26F3N5O4S2 — CID 118872077

IUPAC2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCc1csc(-c2ccc(N3CCN(c4ncc(C(=O)O)c(C(F)(F)F)n4)C(C(C)C)C3)cc2S(C)(=O)=O)n1
InChIInChI=1S/C24H26F3N5O4S2/c1-13(2)18-11-31(7-8-32(18)23-28-10-17(22(33)34)20(30-23)24(25,26)27)15-5-6-16(19(9-15)38(4,35)36)21-29-14(3)12-37-21/h5-6,9-10,12-13,18H,7-8,11H2,1-4H3,(H,33,34)
InChIKeyQNZNGFLXEJANCS-UHFFFAOYSA-N
MW569.63 g/mol
LogP4.38
Rot. Bonds6

About 2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 118872077) has the molecular formula C24H26F3N5O4S2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID118872077
Molecular FormulaC24H26F3N5O4S2
Molecular Weight569.63 g/mol
Exact Mass569.14
IUPAC Name2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCc1csc(-c2ccc(N3CCN(c4ncc(C(=O)O)c(C(F)(F)F)n4)C(C(C)C)C3)cc2S(C)(=O)=O)n1
InChIInChI=1S/C24H26F3N5O4S2/c1-13(2)18-11-31(7-8-32(18)23-28-10-17(22(33)34)20(30-23)24(25,26)27)15-5-6-16(19(9-15)38(4,35)36)21-29-14(3)12-37-21/h5-6,9-10,12-13,18H,7-8,11H2,1-4H3,(H,33,34)
InChIKeyQNZNGFLXEJANCS-UHFFFAOYSA-N
XLogP4.38
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 118872077) is 2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is Cc1csc(-c2ccc(N3CCN(c4ncc(C(=O)O)c(C(F)(F)F)n4)C(C(C)C)C3)cc2S(C)(=O)=O)n1.
What is the InChIKey of 2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is QNZNGFLXEJANCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4S2/c1-13(2)18-11-31(7-8-32(18)23-28-10-17(22(33)34)20(30-23)24(25,26)27)15-5-6-16(19(9-15)38(4,35)36)21-29-14(3)12-37-21/h5-6,9-10,12-13,18H,7-8,11H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 569.63 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methylsulfonyl-4-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118872077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).