dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate

C83H92Cs2F13N5O23 — CID 157495682

IUPACdicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate
SMILESCC(=O)c1cc(C2CC2)nn1C.CC(F)(F)Oc1cccc(C=O)c1O.COc1c(C=O)cccc1OC(C)(F)F.COc1c(C=O)cccc1OC(F)(F)F.COc1ccc(CN)c(OC)c1.COc1ccc(CNCc2cccc(OC(F)(F)F)c2OC)c(OC)c1.COc1ccc(CNCc2cccc(OC(F)(F)F)c2OC)c(OC)c1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/2C18H20F3NO4.C10H10F2O3.C9H7F3O3.C9H8F2O3.C9H12N2O.C9H13NO2.CH2O3.2Cs.H/c2*1-23-14-8-7-12(16(9-14)24-2)10-22-11-13-5-4-6-15(17(13)25-3)26-18(19,20)21;1-10(11,12)15-8-5-3-4-7(6-13)9(8)14-2;1-14-8-6(5-13)3-2-4-7(8)15-9(10,11)12;1-9(10,11)14-7-4-2-3-6(5-12)8(7)13;1-6(12)9-5-8(7-3-4-7)10-11(9)2;1-11-8-4-3-7(6-10)9(5-8)12-2;2-1-4-3;;;/h2*4-9,22H,10-11H2,1-3H3;3-6H,1-2H3;2-5H,1H3;2-5,13H,1H3;5,7H,3-4H2,1-2H3;3-5H,6,10H2,1-2H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1
InChIKeyUNOAGZDBRLGGLL-UHFFFAOYSA-M
MW2040.44 g/mol
LogP10.12
Rot. Bonds32

About dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate

dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate (PubChem CID 157495682) has the molecular formula C83H92Cs2F13N5O23 and a molecular weight of 2040.44 g/mol. Its IUPAC name is dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate.

Molecular Properties

Compound Namedicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate
PubChem CID157495682
Molecular FormulaC83H92Cs2F13N5O23
Molecular Weight2040.44 g/mol
Exact Mass2039.41
IUPAC Namedicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate
SMILESCC(=O)c1cc(C2CC2)nn1C.CC(F)(F)Oc1cccc(C=O)c1O.COc1c(C=O)cccc1OC(C)(F)F.COc1c(C=O)cccc1OC(F)(F)F.COc1ccc(CN)c(OC)c1.COc1ccc(CNCc2cccc(OC(F)(F)F)c2OC)c(OC)c1.COc1ccc(CNCc2cccc(OC(F)(F)F)c2OC)c(OC)c1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/2C18H20F3NO4.C10H10F2O3.C9H7F3O3.C9H8F2O3.C9H12N2O.C9H13NO2.CH2O3.2Cs.H/c2*1-23-14-8-7-12(16(9-14)24-2)10-22-11-13-5-4-6-15(17(13)25-3)26-18(19,20)21;1-10(11,12)15-8-5-3-4-7(6-13)9(8)14-2;1-14-8-6(5-13)3-2-4-7(8)15-9(10,11)12;1-9(10,11)14-7-4-2-3-6(5-12)8(7)13;1-6(12)9-5-8(7-3-4-7)10-11(9)2;1-11-8-4-3-7(6-10)9(5-8)12-2;2-1-4-3;;;/h2*4-9,22H,10-11H2,1-3H3;3-6H,1-2H3;2-5H,1H3;2-5,13H,1H3;5,7H,3-4H2,1-2H3;3-5H,6,10H2,1-2H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1
InChIKeyUNOAGZDBRLGGLL-UHFFFAOYSA-M
XLogP10.12
TPSA344.22 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002040.44
LogP ≤ 510.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate with MolForge

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Related Compounds

3-cyclopropyl-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazole-5-carboxamide;3-cyclopropyl-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-methylpyrazole-5-carboxamide;3-cyclopropyl-1-methylpyrazole-5-carboxylic acid;2-(difluoromethoxy)-3-ethoxybenzaldehyde;1-[2-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;(2,4-dimethoxyphenyl)methanamine
CID 158219506
3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 122598513
3-cyclopropyl-1-ethyl-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 122587993
3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 122598551
3-tert-butyl-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazole-5-carboxamide;3-tert-butyl-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-methylpyrazole-5-carboxamide;3-tert-butyl-1-methylpyrazole-5-carboxylic acid;1-[2-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;(2,4-dimethoxyphenyl)methanamine;3-ethoxy-2-(1-fluoroethoxy)benzaldehyde
CID 158766913
3-cyclopropyl-N-[[2-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 168731230
N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 122598460
3-cyclopropyl-N-[[2-methoxy-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 170258643
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592
N-[(3-chloro-4-hydroxyphenyl)methyl]-3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 122598486
1-(2,3-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine
CID 23882259
[2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol
CID 87623763

Frequently Asked Questions

What is the IUPAC name of dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate?
The IUPAC name of dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate (CID 157495682) is dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate.
What is the SMILES notation for dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate?
The canonical SMILES for dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate is CC(=O)c1cc(C2CC2)nn1C.CC(F)(F)Oc1cccc(C=O)c1O.COc1c(C=O)cccc1OC(C)(F)F.COc1c(C=O)cccc1OC(F)(F)F.COc1ccc(CN)c(OC)c1.COc1ccc(CNCc2cccc(OC(F)(F)F)c2OC)c(OC)c1.COc1ccc(CNCc2cccc(OC(F)(F)F)c2OC)c(OC)c1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate?
The InChIKey is UNOAGZDBRLGGLL-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H20F3NO4.C10H10F2O3.C9H7F3O3.C9H8F2O3.C9H12N2O.C9H13NO2.CH2O3.2Cs.H/c2*1-23-14-8-7-12(16(9-14)24-2)10-22-11-13-5-4-6-15(17(13)25-3)26-18(19,20)21;1-10(11,12)15-8-5-3-4-7(6-13)9(8)14-2;1-14-8-6(5-13)3-2-4-7(8)15-9(10,11)12;1-9(10,11)14-7-4-2-3-6(5-12)8(7)13;1-6(12)9-5-8(7-3-4-7)10-11(9)2;1-11-8-4-3-7(6-10)9(5-8)12-2;2-1-4-3;;;/h2*4-9,22H,10-11H2,1-3H3;3-6H,1-2H3;2-5H,1H3;2-5,13H,1H3;5,7H,3-4H2,1-2H3;3-5H,6,10H2,1-2H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate?
dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate has a molecular weight of 2040.44 g/mol, XLogP of 10.12, 32 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate is sourced from PubChem (CID 157495682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).