cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid

C42H50Cl2N2O9 — CID 18352960

IUPACcyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
SMILESCCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C24H36Cl2N2O.C18H14O8/c1-3-27(18(2)15-20-9-10-22(25)23(26)16-20)17-19-11-13-28(14-12-19)24(29)21-7-5-4-6-8-21;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h9-10,16,18-19,21H,3-8,11-15,17H2,1-2H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyFJNYMXZSYPSQBI-UHFFFAOYSA-N
MW797.77 g/mol
LogP6.45
Rot. Bonds14

About cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid

cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid (PubChem CID 18352960) has the molecular formula C42H50Cl2N2O9 and a molecular weight of 797.77 g/mol. Its IUPAC name is cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namecyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
PubChem CID18352960
Molecular FormulaC42H50Cl2N2O9
Molecular Weight797.77 g/mol
Exact Mass796.29
IUPAC Namecyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
SMILESCCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C24H36Cl2N2O.C18H14O8/c1-3-27(18(2)15-20-9-10-22(25)23(26)16-20)17-19-11-13-28(14-12-19)24(29)21-7-5-4-6-8-21;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h9-10,16,18-19,21H,3-8,11-15,17H2,1-2H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyFJNYMXZSYPSQBI-UHFFFAOYSA-N
XLogP6.45
TPSA172.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.77
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 18353067
cyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 18353095
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;4-[[ethyl-[1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 18352834
4-tert-butyl-N-[3-[2-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 18353056
4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 18353084
4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 3754161
[4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 70214315
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate
CID 69143275
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 55412914
1-(3,4-dichlorobenzoyl)-N-[1-(dimethylamino)-3-phenylpropan-2-yl]piperidine-3-carboxamide
CID 55952518
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
cyclohexyl-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 113073983

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
The IUPAC name of cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid (CID 18352960) is cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
The canonical SMILES for cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid is CCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
The InChIKey is FJNYMXZSYPSQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36Cl2N2O.C18H14O8/c1-3-27(18(2)15-20-9-10-22(25)23(26)16-20)17-19-11-13-28(14-12-19)24(29)21-7-5-4-6-8-21;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h9-10,16,18-19,21H,3-8,11-15,17H2,1-2H3;1-10,25-26H,(H,21,22)(H,23,24).
What are the key properties of cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid has a molecular weight of 797.77 g/mol, XLogP of 6.45, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 18352960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).