4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

C23H26F3N3O4S — CID 25053990

IUPAC4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C=O)CC2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3N3O4S/c1-16(2)18-5-9-20(10-6-18)34(32,33)29-12-11-28(15-30)14-21(29)22(31)27-13-17-3-7-19(8-4-17)23(24,25)26/h3-10,15-16,21H,11-14H2,1-2H3,(H,27,31)
InChIKeyINGZBRTXOQVEBH-UHFFFAOYSA-N
MW497.54 g/mol
LogP2.98
Rot. Bonds7

About 4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 25053990) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
PubChem CID25053990
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Name4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C=O)CC2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3N3O4S/c1-16(2)18-5-9-20(10-6-18)34(32,33)29-12-11-28(15-30)14-21(29)22(31)27-13-17-3-7-19(8-4-17)23(24,25)26/h3-10,15-16,21H,11-14H2,1-2H3,(H,27,31)
InChIKeyINGZBRTXOQVEBH-UHFFFAOYSA-N
XLogP2.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(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-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
(2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410233
(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-[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-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of 4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (CID 25053990) is 4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is CC(C)c1ccc(S(=O)(=O)N2CCN(C=O)CC2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is INGZBRTXOQVEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-16(2)18-5-9-20(10-6-18)34(32,33)29-12-11-28(15-30)14-21(29)22(31)27-13-17-3-7-19(8-4-17)23(24,25)26/h3-10,15-16,21H,11-14H2,1-2H3,(H,27,31).
What are the key properties of 4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 497.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 25053990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).