1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide

C25H29F3N4O5S — CID 134085134

IUPAC1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C(C(=O)NCC3CCCO3)C2)cc1
InChIInChI=1S/C25H29F3N4O5S/c1-17-4-8-19(9-5-17)30-24(34)31-12-13-32(22(16-31)23(33)29-15-20-3-2-14-37-20)38(35,36)21-10-6-18(7-11-21)25(26,27)28/h4-11,20,22H,2-3,12-16H2,1H3,(H,29,33)(H,30,34)
InChIKeyVAVPWBJFZKROHH-UHFFFAOYSA-N
MW554.59 g/mol
LogP3.22
Rot. Bonds6

About 1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide

1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide (PubChem CID 134085134) has the molecular formula C25H29F3N4O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is 1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
PubChem CID134085134
Molecular FormulaC25H29F3N4O5S
Molecular Weight554.59 g/mol
Exact Mass554.18
IUPAC Name1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C(C(=O)NCC3CCCO3)C2)cc1
InChIInChI=1S/C25H29F3N4O5S/c1-17-4-8-19(9-5-17)30-24(34)31-12-13-32(22(16-31)23(33)29-15-20-3-2-14-37-20)38(35,36)21-10-6-18(7-11-21)25(26,27)28/h4-11,20,22H,2-3,12-16H2,1H3,(H,29,33)(H,30,34)
InChIKeyVAVPWBJFZKROHH-UHFFFAOYSA-N
XLogP3.22
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide with MolForge

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Related Compounds

methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
CID 134085186
1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide
CID 134085417
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106
4-(4-fluorophenyl)sulfonyl-3-N-methyl-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084972
4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084984
methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
CID 134085153
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51921006
ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
CID 67408712
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 7964739
methyl N-[4-[(3R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
CID 6551868
1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide
CID 134085344
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The IUPAC name of 1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide (CID 134085134) is 1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The canonical SMILES for 1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide is Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C(C(=O)NCC3CCCO3)C2)cc1.
What is the InChIKey of 1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The InChIKey is VAVPWBJFZKROHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O5S/c1-17-4-8-19(9-5-17)30-24(34)31-12-13-32(22(16-31)23(33)29-15-20-3-2-14-37-20)38(35,36)21-10-6-18(7-11-21)25(26,27)28/h4-11,20,22H,2-3,12-16H2,1H3,(H,29,33)(H,30,34).
What are the key properties of 1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide has a molecular weight of 554.59 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 134085134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).