dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate

C59H75ClF6K2N6O9 — CID 159676656

IUPACdipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate
SMILESCC(C)[C@H]1c2ccc(F)cc2C(F)(F)C[C@]1(O)CCN(C)CCCc1nc2ccccc2[nH]1.COCC(=O)Cl.COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CC(F)(F)c2cc(F)ccc2[C@@H]1C(C)C.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C29H36F3N3O3.C26H32F3N3O.C3H5ClO2.CH2O3.2K.H/c1-19(2)27-21-12-11-20(30)16-22(21)29(31,32)18-28(27,38-26(36)17-37-4)13-15-35(3)14-7-10-25-33-23-8-5-6-9-24(23)34-25;1-17(2)24-19-11-10-18(27)15-20(19)26(28,29)16-25(24,33)12-14-32(3)13-6-9-23-30-21-7-4-5-8-22(21)31-23;1-6-2-3(4)5;2-1-4-3;;;/h5-6,8-9,11-12,16,19,27H,7,10,13-15,17-18H2,1-4H3,(H,33,34);4-5,7-8,10-11,15,17,24,33H,6,9,12-14,16H2,1-3H3,(H,30,31);2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t27-,28+;24-,25+;;;;;/m00...../s1
InChIKeyPXDOMBUVDUBUCG-VWFOULAHSA-M
MW1239.92 g/mol
LogP4.40
Rot. Bonds22

About dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate

dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate (PubChem CID 159676656) has the molecular formula C59H75ClF6K2N6O9 and a molecular weight of 1239.92 g/mol. Its IUPAC name is dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate.

Molecular Properties

Compound Namedipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate
PubChem CID159676656
Molecular FormulaC59H75ClF6K2N6O9
Molecular Weight1239.92 g/mol
Exact Mass1238.45
IUPAC Namedipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate
SMILESCC(C)[C@H]1c2ccc(F)cc2C(F)(F)C[C@]1(O)CCN(C)CCCc1nc2ccccc2[nH]1.COCC(=O)Cl.COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CC(F)(F)c2cc(F)ccc2[C@@H]1C(C)C.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C29H36F3N3O3.C26H32F3N3O.C3H5ClO2.CH2O3.2K.H/c1-19(2)27-21-12-11-20(30)16-22(21)29(31,32)18-28(27,38-26(36)17-37-4)13-15-35(3)14-7-10-25-33-23-8-5-6-9-24(23)34-25;1-17(2)24-19-11-10-18(27)15-20(19)26(28,29)16-25(24,33)12-14-32(3)13-6-9-23-30-21-7-4-5-8-22(21)31-23;1-6-2-3(4)5;2-1-4-3;;;/h5-6,8-9,11-12,16,19,27H,7,10,13-15,17-18H2,1-4H3,(H,33,34);4-5,7-8,10-11,15,17,24,33H,6,9,12-14,16H2,1-3H3,(H,30,31);2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t27-,28+;24-,25+;;;;;/m00...../s1
InChIKeyPXDOMBUVDUBUCG-VWFOULAHSA-M
XLogP4.40
TPSA195.26 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.92
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate?
The IUPAC name of dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate (CID 159676656) is dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate.
What is the SMILES notation for dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate?
The canonical SMILES for dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate is CC(C)[C@H]1c2ccc(F)cc2C(F)(F)C[C@]1(O)CCN(C)CCCc1nc2ccccc2[nH]1.COCC(=O)Cl.COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CC(F)(F)c2cc(F)ccc2[C@@H]1C(C)C.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate?
The InChIKey is PXDOMBUVDUBUCG-VWFOULAHSA-M. The full InChI is InChI=1S/C29H36F3N3O3.C26H32F3N3O.C3H5ClO2.CH2O3.2K.H/c1-19(2)27-21-12-11-20(30)16-22(21)29(31,32)18-28(27,38-26(36)17-37-4)13-15-35(3)14-7-10-25-33-23-8-5-6-9-24(23)34-25;1-17(2)24-19-11-10-18(27)15-20(19)26(28,29)16-25(24,33)12-14-32(3)13-6-9-23-30-21-7-4-5-8-22(21)31-23;1-6-2-3(4)5;2-1-4-3;;;/h5-6,8-9,11-12,16,19,27H,7,10,13-15,17-18H2,1-4H3,(H,33,34);4-5,7-8,10-11,15,17,24,33H,6,9,12-14,16H2,1-3H3,(H,30,31);2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t27-,28+;24-,25+;;;;;/m00...../s1.
What are the key properties of dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate?
dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate has a molecular weight of 1239.92 g/mol, XLogP of 4.40, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate is sourced from PubChem (CID 159676656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).