(2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

C16H15F3N4O6S — CID 91255107

IUPAC(2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2ccnc(=O)[nH]2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H15F3N4O6S/c17-16(18,19)29-10-1-3-11(4-2-10)30(27,28)23-8-7-22(9-12(23)14(24)25)13-5-6-20-15(26)21-13/h1-6,12H,7-9H2,(H,24,25)(H,20,21,26)/t12-/m1/s1
InChIKeyVMFSBQITGVKPCT-GFCCVEGCSA-N
MW448.38 g/mol
LogP0.63
Rot. Bonds5

About (2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

(2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 91255107) has the molecular formula C16H15F3N4O6S and a molecular weight of 448.38 g/mol. Its IUPAC name is (2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID91255107
Molecular FormulaC16H15F3N4O6S
Molecular Weight448.38 g/mol
Exact Mass448.07
IUPAC Name(2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2ccnc(=O)[nH]2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H15F3N4O6S/c17-16(18,19)29-10-1-3-11(4-2-10)30(27,28)23-8-7-22(9-12(23)14(24)25)13-5-6-20-15(26)21-13/h1-6,12H,7-9H2,(H,24,25)(H,20,21,26)/t12-/m1/s1
InChIKeyVMFSBQITGVKPCT-GFCCVEGCSA-N
XLogP0.63
TPSA132.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91191790
[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 159110814
(2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 136611197
(2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91289074
(2R)-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 69102017
(2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide
CID 158045249
(2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 90685098
(2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 90900338
(2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine
CID 171931447
(4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 158829119
(4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 159446766
[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 171923696

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 91255107) is (2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is O=C(O)[C@H]1CN(c2ccnc(=O)[nH]2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is VMFSBQITGVKPCT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15F3N4O6S/c17-16(18,19)29-10-1-3-11(4-2-10)30(27,28)23-8-7-22(9-12(23)14(24)25)13-5-6-20-15(26)21-13/h1-6,12H,7-9H2,(H,24,25)(H,20,21,26)/t12-/m1/s1.
What are the key properties of (2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
(2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 448.38 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 91255107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).