2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide

C78H105F9IN18O15S3+ — CID 159586855

IUPAC2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide
SMILESC.C/C(c1ccccc1)=[N+](\O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.C[C@@H](c1ccccc1)N(O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.I.O=C(O)C(O)C(O)C(=O)O.O=S(=O)(CC(CCCc1ncccn1)NO)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.[H][H].[H][H]
InChIInChI=1S/C27H33F3N6O3S.C27H32F3N6O3S.C19H25F3N6O3S.C4H6O6.CH4.HI.2H2/c2*1-21(22-7-3-2-4-8-22)36(37)24(9-5-10-25-31-13-6-14-32-25)20-40(38,39)35-17-15-34(16-18-35)26-12-11-23(19-33-26)27(28,29)30;20-19(21,22)15-5-6-18(25-13-15)27-9-11-28(12-10-27)32(30,31)14-16(26-29)3-1-4-17-23-7-2-8-24-17;5-1(3(7)8)2(6)4(9)10;;;;/h2-4,6-8,11-14,19,21,24,37H,5,9-10,15-18,20H2,1H3;2-4,6-8,11-14,19,24,37H,5,9-10,15-18,20H2,1H3;2,5-8,13,16,26,29H,1,3-4,9-12,14H2;1-2,5-6H,(H,7,8)(H,9,10);1H4;3*1H/q;+1;;;;;;/b;36-21+;;;;;;/t21-,24?;;;;;;;/m0......./s1
InChIKeyYFALORLNGFQBDR-FZDFZJMDSA-N
MW1928.90 g/mol
LogP9.17
Rot. Bonds33

About 2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide

2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide (PubChem CID 159586855) has the molecular formula C78H105F9IN18O15S3+ and a molecular weight of 1928.90 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide
PubChem CID159586855
Molecular FormulaC78H105F9IN18O15S3+
Molecular Weight1928.90 g/mol
Exact Mass1927.61
IUPAC Name2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide
SMILESC.C/C(c1ccccc1)=[N+](\O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.C[C@@H](c1ccccc1)N(O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.I.O=C(O)C(O)C(O)C(=O)O.O=S(=O)(CC(CCCc1ncccn1)NO)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.[H][H].[H][H]
InChIInChI=1S/C27H33F3N6O3S.C27H32F3N6O3S.C19H25F3N6O3S.C4H6O6.CH4.HI.2H2/c2*1-21(22-7-3-2-4-8-22)36(37)24(9-5-10-25-31-13-6-14-32-25)20-40(38,39)35-17-15-34(16-18-35)26-12-11-23(19-33-26)27(28,29)30;20-19(21,22)15-5-6-18(25-13-15)27-9-11-28(12-10-27)32(30,31)14-16(26-29)3-1-4-17-23-7-2-8-24-17;5-1(3(7)8)2(6)4(9)10;;;;/h2-4,6-8,11-14,19,21,24,37H,5,9-10,15-18,20H2,1H3;2-4,6-8,11-14,19,24,37H,5,9-10,15-18,20H2,1H3;2,5-8,13,16,26,29H,1,3-4,9-12,14H2;1-2,5-6H,(H,7,8)(H,9,10);1H4;3*1H/q;+1;;;;;;/b;36-21+;;;;;;/t21-,24?;;;;;;;/m0......./s1
InChIKeyYFALORLNGFQBDR-FZDFZJMDSA-N
XLogP9.17
TPSA431.90 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds33
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001928.90
LogP ≤ 59.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide with MolForge

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Related Compounds

methane;4-methylbenzenesulfonic acid;N-[(1S)-1-phenylethyl]hydroxylamine;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;2-[(E)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpent-4-enyl]pyrimidine;hydrofluoride
CID 159888487
N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide
CID 87345817
N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpentan-2-yl]hydroxylamine
CID 88918867
N-methyl-N-[(1S)-1-phenylethyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9347912
N-[(2S)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-yl]-N-hydroxyformamide
CID 10204522
(2S)-N-hydroxy-2-[[4-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-5-pyrimidin-2-ylpentanamide
CID 87909935
N-[(2S)-4-phenylbutan-2-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288428
[[(2S)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]-formylamino] (4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate;N-[1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-5-pyrimidin-2-ylpentan-2-yl]-N-hydroxyformamide
CID 159912363
(2R)-N-(3-acetylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 9288536
(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid
CID 67335138
N-[(1S)-1-phenylbutyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9347917
N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylamino]acetamide
CID 22615560

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide (CID 159586855) is 2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide is C.C/C(c1ccccc1)=[N+](\O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.C[C@@H](c1ccccc1)N(O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.I.O=C(O)C(O)C(O)C(=O)O.O=S(=O)(CC(CCCc1ncccn1)NO)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.[H][H].[H][H].
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide?
The InChIKey is YFALORLNGFQBDR-FZDFZJMDSA-N. The full InChI is InChI=1S/C27H33F3N6O3S.C27H32F3N6O3S.C19H25F3N6O3S.C4H6O6.CH4.HI.2H2/c2*1-21(22-7-3-2-4-8-22)36(37)24(9-5-10-25-31-13-6-14-32-25)20-40(38,39)35-17-15-34(16-18-35)26-12-11-23(19-33-26)27(28,29)30;20-19(21,22)15-5-6-18(25-13-15)27-9-11-28(12-10-27)32(30,31)14-16(26-29)3-1-4-17-23-7-2-8-24-17;5-1(3(7)8)2(6)4(9)10;;;;/h2-4,6-8,11-14,19,21,24,37H,5,9-10,15-18,20H2,1H3;2-4,6-8,11-14,19,24,37H,5,9-10,15-18,20H2,1H3;2,5-8,13,16,26,29H,1,3-4,9-12,14H2;1-2,5-6H,(H,7,8)(H,9,10);1H4;3*1H/q;+1;;;;;;/b;36-21+;;;;;;/t21-,24?;;;;;;;/m0......./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide?
2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide has a molecular weight of 1928.90 g/mol, XLogP of 9.17, 33 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(E)-hydroxy-(1-phenylethylidene)-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]azanium;methane;molecular hydrogen;N-[(1S)-1-phenylethyl]-N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;N-[5-pyrimidin-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpentan-2-yl]hydroxylamine;hydroiodide is sourced from PubChem (CID 159586855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).