(3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide

C25H27F3N6O5S — CID 67410897

IUPAC(3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3nnco3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H27F3N6O5S/c1-16(2)18-5-3-17(4-6-18)13-29-22(35)21-14-33(24(36)31-23-32-30-15-39-23)11-12-34(21)40(37,38)20-9-7-19(8-10-20)25(26,27)28/h3-10,15-16,21H,11-14H2,1-2H3,(H,29,35)(H,31,32,36)/t21-/m1/s1
InChIKeyULRXMZHUYJXFLS-OAQYLSRUSA-N
MW580.59 g/mol
LogP3.44
Rot. Bonds7

About (3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide

(3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide (PubChem CID 67410897) has the molecular formula C25H27F3N6O5S and a molecular weight of 580.59 g/mol. Its IUPAC name is (3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
PubChem CID67410897
Molecular FormulaC25H27F3N6O5S
Molecular Weight580.59 g/mol
Exact Mass580.17
IUPAC Name(3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3nnco3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H27F3N6O5S/c1-16(2)18-5-3-17(4-6-18)13-29-22(35)21-14-33(24(36)31-23-32-30-15-39-23)11-12-34(21)40(37,38)20-9-7-19(8-10-20)25(26,27)28/h3-10,15-16,21H,11-14H2,1-2H3,(H,29,35)(H,31,32,36)/t21-/m1/s1
InChIKeyULRXMZHUYJXFLS-OAQYLSRUSA-N
XLogP3.44
TPSA137.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide with MolForge

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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
4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25053990
(2R)-4-(2-imidazol-1-ylacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409579
ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
CID 67408712
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
(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67407448
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 (3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The IUPAC name of (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) is (3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide is CC(C)c1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3nnco3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The InChIKey is ULRXMZHUYJXFLS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27F3N6O5S/c1-16(2)18-5-3-17(4-6-18)13-29-22(35)21-14-33(24(36)31-23-32-30-15-39-23)11-12-34(21)40(37,38)20-9-7-19(8-10-20)25(26,27)28/h3-10,15-16,21H,11-14H2,1-2H3,(H,29,35)(H,31,32,36)/t21-/m1/s1.
What are the key properties of (3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
(3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide has a molecular weight of 580.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 67410897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).