4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid

C23H26F3N3O5S — CID 69101937

IUPAC4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)O)CC2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3N3O5S/c1-15(2)17-5-9-19(10-6-17)35(33,34)29-12-11-28(22(31)32)14-20(29)21(30)27-13-16-3-7-18(8-4-16)23(24,25)26/h3-10,15,20H,11-14H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyQJWJMIWPVOHFLD-UHFFFAOYSA-N
MW513.54 g/mol
LogP3.50
Rot. Bonds6

About 4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid

4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid (PubChem CID 69101937) has the molecular formula C23H26F3N3O5S and a molecular weight of 513.54 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
PubChem CID69101937
Molecular FormulaC23H26F3N3O5S
Molecular Weight513.54 g/mol
Exact Mass513.15
IUPAC Name4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)O)CC2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3N3O5S/c1-15(2)17-5-9-19(10-6-17)35(33,34)29-12-11-28(22(31)32)14-20(29)21(30)27-13-16-3-7-18(8-4-16)23(24,25)26/h3-10,15,20H,11-14H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyQJWJMIWPVOHFLD-UHFFFAOYSA-N
XLogP3.50
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25053990
4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056317
(2R)-4-(2-cyanoacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410807
(3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67410897
(2R)-4-(2-imidazol-1-ylacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409579
ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate
CID 67407464
2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid
CID 67411915
2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 67410800
3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid
CID 67409563

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid (CID 69101937) is 4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)O)CC2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid?
The InChIKey is QJWJMIWPVOHFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O5S/c1-15(2)17-5-9-19(10-6-17)35(33,34)29-12-11-28(22(31)32)14-20(29)21(30)27-13-16-3-7-18(8-4-16)23(24,25)26/h3-10,15,20H,11-14H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid?
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid has a molecular weight of 513.54 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69101937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).