(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide

C24H28F3N3O4S — CID 67409247

IUPAC(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C24H28F3N3O4S/c1-16(2)19-6-4-18(5-7-19)14-28-23(32)22-15-29(17(3)31)12-13-30(22)35(33,34)21-10-8-20(9-11-21)24(25,26)27/h4-11,16,22H,12-15H2,1-3H3,(H,28,32)/t22-/m1/s1
InChIKeySPIVEWMBUPCSMT-JOCHJYFZSA-N
MW511.57 g/mol
LogP3.37
Rot. Bonds6

About (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67409247) has the molecular formula C24H28F3N3O4S and a molecular weight of 511.57 g/mol. Its IUPAC name is (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67409247
Molecular FormulaC24H28F3N3O4S
Molecular Weight511.57 g/mol
Exact Mass511.18
IUPAC Name(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C24H28F3N3O4S/c1-16(2)19-6-4-18(5-7-19)14-28-23(32)22-15-29(17(3)31)12-13-30(22)35(33,34)21-10-8-20(9-11-21)24(25,26)27/h4-11,16,22H,12-15H2,1-3H3,(H,28,32)/t22-/m1/s1
InChIKeySPIVEWMBUPCSMT-JOCHJYFZSA-N
XLogP3.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
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
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
4-acetyl-N-[(4-aminophenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 25055274
4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056317
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106
(2R)-4-(2-cyanoacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410807
4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25053990
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
CID 67411867
4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67408925
(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
ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate
CID 67407464

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide (CID 67409247) is (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1.
What is the InChIKey of (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is SPIVEWMBUPCSMT-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28F3N3O4S/c1-16(2)19-6-4-18(5-7-19)14-28-23(32)22-15-29(17(3)31)12-13-30(22)35(33,34)21-10-8-20(9-11-21)24(25,26)27/h4-11,16,22H,12-15H2,1-3H3,(H,28,32)/t22-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67409247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).