(2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C25H24F3N3O5S2 — CID 67408733

IUPAC(2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(-c3ccccc3)s2)C1
InChIInChI=1S/C25H24F3N3O5S2/c1-17(32)30-13-14-31(38(34,35)21-10-7-19(8-11-21)36-25(26,27)28)22(16-30)24(33)29-15-20-9-12-23(37-20)18-5-3-2-4-6-18/h2-12,22H,13-16H2,1H3,(H,29,33)/t22-/m1/s1
InChIKeyABTKJXXWJATUME-JOCHJYFZSA-N
MW567.61 g/mol
LogP3.85
Rot. Bonds7

About (2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67408733) has the molecular formula C25H24F3N3O5S2 and a molecular weight of 567.61 g/mol. Its IUPAC name is (2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67408733
Molecular FormulaC25H24F3N3O5S2
Molecular Weight567.61 g/mol
Exact Mass567.11
IUPAC Name(2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(-c3ccccc3)s2)C1
InChIInChI=1S/C25H24F3N3O5S2/c1-17(32)30-13-14-31(38(34,35)21-10-7-19(8-11-21)36-25(26,27)28)22(16-30)24(33)29-15-20-9-12-23(37-20)18-5-3-2-4-6-18/h2-12,22H,13-16H2,1H3,(H,29,33)/t22-/m1/s1
InChIKeyABTKJXXWJATUME-JOCHJYFZSA-N
XLogP3.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755
(2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410564
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
(2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410368
tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 59703777
4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67408925
(E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 162554738
4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
CID 54581215
benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 67409714
4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67407732
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67408733) is (2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(-c3ccccc3)s2)C1.
What is the InChIKey of (2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is ABTKJXXWJATUME-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24F3N3O5S2/c1-17(32)30-13-14-31(38(34,35)21-10-7-19(8-11-21)36-25(26,27)28)22(16-30)24(33)29-15-20-9-12-23(37-20)18-5-3-2-4-6-18/h2-12,22H,13-16H2,1H3,(H,29,33)/t22-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 567.61 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67408733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).