(2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

C16H17F3N6O6S — CID 90685098

IUPAC(2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCc1nc(N)n(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)n1
InChIInChI=1S/C16H17F3N6O6S/c1-9-21-14(20)25(22-9)15(28)23-6-7-24(12(8-23)13(26)27)32(29,30)11-4-2-10(3-5-11)31-16(17,18)19/h2-5,12H,6-8H2,1H3,(H,26,27)(H2,20,21,22)/t12-/m1/s1
InChIKeyTXNONSJWYPFLIS-GFCCVEGCSA-N
MW478.41 g/mol
LogP0.50
Rot. Bonds4

About (2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

(2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 90685098) has the molecular formula C16H17F3N6O6S and a molecular weight of 478.41 g/mol. Its IUPAC name is (2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID90685098
Molecular FormulaC16H17F3N6O6S
Molecular Weight478.41 g/mol
Exact Mass478.09
IUPAC Name(2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCc1nc(N)n(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)n1
InChIInChI=1S/C16H17F3N6O6S/c1-9-21-14(20)25(22-9)15(28)23-6-7-24(12(8-23)13(26)27)32(29,30)11-4-2-10(3-5-11)31-16(17,18)19/h2-5,12H,6-8H2,1H3,(H,26,27)(H2,20,21,22)/t12-/m1/s1
InChIKeyTXNONSJWYPFLIS-GFCCVEGCSA-N
XLogP0.50
TPSA160.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91191790
(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-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91255107
(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-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine
CID 171932445
(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-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine
CID 171931447
(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
[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-([1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 171924529
(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
[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 159110814
[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-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 90685098) is (2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is Cc1nc(N)n(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)n1.
What is the InChIKey of (2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is TXNONSJWYPFLIS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17F3N6O6S/c1-9-21-14(20)25(22-9)15(28)23-6-7-24(12(8-23)13(26)27)32(29,30)11-4-2-10(3-5-11)31-16(17,18)19/h2-5,12H,6-8H2,1H3,(H,26,27)(H2,20,21,22)/t12-/m1/s1.
What are the key properties of (2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
(2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 478.41 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5-amino-3-methyl-1,2,4-triazole-1-carbonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 90685098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).