dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde

C46H69Cl2F3K2N10O8 — CID 159555178

IUPACdipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde
SMILESC.C=NC#N.CC(C)(O)[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)C(Cc2ccc(Cl)cc2)CO1.CC(C)(O)[C@H]1CN(C2CCNCC2)C(Cc2ccc(Cl)cc2)CO1.O=CC(F)(F)F.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C21H31ClN6O2.C19H29ClN2O2.C2HF3O.C2H2N2.CH2O3.CH4.2K.H/c1-21(2,29)18-12-28(17(13-30-18)11-14-3-5-15(22)6-4-14)16-7-9-27(10-8-16)20-24-19(23)25-26-20;1-19(2,23)18-12-22(16-7-9-21-10-8-16)17(13-24-18)11-14-3-5-15(20)6-4-14;3-2(4,5)1-6;1-4-2-3;2-1-4-3;;;;/h3-6,16-18,29H,7-13H2,1-2H3,(H3,23,24,25,26);3-6,16-18,21,23H,7-13H2,1-2H3;1H;1H2;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/t2*17?,18-;;;;;;;/m11......./s1
InChIKeyYTJKMPMHORVORT-SKRANIGFSA-M
MW1096.22 g/mol
LogP-1.33
Rot. Bonds10

About dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde

dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde (PubChem CID 159555178) has the molecular formula C46H69Cl2F3K2N10O8 and a molecular weight of 1096.22 g/mol. Its IUPAC name is dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Namedipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde
PubChem CID159555178
Molecular FormulaC46H69Cl2F3K2N10O8
Molecular Weight1096.22 g/mol
Exact Mass1094.39
IUPAC Namedipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde
SMILESC.C=NC#N.CC(C)(O)[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)C(Cc2ccc(Cl)cc2)CO1.CC(C)(O)[C@H]1CN(C2CCNCC2)C(Cc2ccc(Cl)cc2)CO1.O=CC(F)(F)F.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C21H31ClN6O2.C19H29ClN2O2.C2HF3O.C2H2N2.CH2O3.CH4.2K.H/c1-21(2,29)18-12-28(17(13-30-18)11-14-3-5-15(22)6-4-14)16-7-9-27(10-8-16)20-24-19(23)25-26-20;1-19(2,23)18-12-22(16-7-9-21-10-8-16)17(13-24-18)11-14-3-5-15(20)6-4-14;3-2(4,5)1-6;1-4-2-3;2-1-4-3;;;;/h3-6,16-18,29H,7-13H2,1-2H3,(H3,23,24,25,26);3-6,16-18,21,23H,7-13H2,1-2H3;1H;1H2;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/t2*17?,18-;;;;;;;/m11......./s1
InChIKeyYTJKMPMHORVORT-SKRANIGFSA-M
XLogP-1.33
TPSA250.84 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.22
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde (CID 159555178) is dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde is C.C=NC#N.CC(C)(O)[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)C(Cc2ccc(Cl)cc2)CO1.CC(C)(O)[C@H]1CN(C2CCNCC2)C(Cc2ccc(Cl)cc2)CO1.O=CC(F)(F)F.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde?
The InChIKey is YTJKMPMHORVORT-SKRANIGFSA-M. The full InChI is InChI=1S/C21H31ClN6O2.C19H29ClN2O2.C2HF3O.C2H2N2.CH2O3.CH4.2K.H/c1-21(2,29)18-12-28(17(13-30-18)11-14-3-5-15(22)6-4-14)16-7-9-27(10-8-16)20-24-19(23)25-26-20;1-19(2,23)18-12-22(16-7-9-21-10-8-16)17(13-24-18)11-14-3-5-15(20)6-4-14;3-2(4,5)1-6;1-4-2-3;2-1-4-3;;;;/h3-6,16-18,29H,7-13H2,1-2H3,(H3,23,24,25,26);3-6,16-18,21,23H,7-13H2,1-2H3;1H;1H2;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/t2*17?,18-;;;;;;;/m11......./s1.
What are the key properties of dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde?
dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1096.22 g/mol, XLogP of -1.33, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[(2R)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2-[(2R)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;hydride;methane;methylidenecyanamide;oxido formate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159555178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).