2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid

C27H28F3N5O5S — CID 67409718

IUPAC2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)c1ccc(CNC(=O)C2CN(c3ncc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N5O5S/c1-17(2)19-5-3-18(4-6-19)13-31-24(36)23-16-34(26-32-14-20(15-33-26)25(37)38)11-12-35(23)41(39,40)22-9-7-21(8-10-22)27(28,29)30/h3-10,14-15,17,23H,11-13,16H2,1-2H3,(H,31,36)(H,37,38)
InChIKeyZFSPHWARNIZBOJ-UHFFFAOYSA-N
MW591.61 g/mol
LogP3.51
Rot. Bonds8

About 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid

2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 67409718) has the molecular formula C27H28F3N5O5S and a molecular weight of 591.61 g/mol. Its IUPAC name is 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID67409718
Molecular FormulaC27H28F3N5O5S
Molecular Weight591.61 g/mol
Exact Mass591.18
IUPAC Name2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)c1ccc(CNC(=O)C2CN(c3ncc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N5O5S/c1-17(2)19-5-3-18(4-6-19)13-31-24(36)23-16-34(26-32-14-20(15-33-26)25(37)38)11-12-35(23)41(39,40)22-9-7-21(8-10-22)27(28,29)30/h3-10,14-15,17,23H,11-13,16H2,1-2H3,(H,31,36)(H,37,38)
InChIKeyZFSPHWARNIZBOJ-UHFFFAOYSA-N
XLogP3.51
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.61
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid (CID 67409718) is 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid is CC(C)c1ccc(CNC(=O)C2CN(c3ncc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is ZFSPHWARNIZBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O5S/c1-17(2)19-5-3-18(4-6-19)13-31-24(36)23-16-34(26-32-14-20(15-33-26)25(37)38)11-12-35(23)41(39,40)22-9-7-21(8-10-22)27(28,29)30/h3-10,14-15,17,23H,11-13,16H2,1-2H3,(H,31,36)(H,37,38).
What are the key properties of 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid?
2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 591.61 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 67409718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).