cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate

C43H53F3N2O10 — CID 18353067

IUPACcyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
SMILESCCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1cccc(C(F)(F)F)c1.O.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C25H37F3N2O.C18H14O8.H2O/c1-3-29(19(2)16-21-8-7-11-23(17-21)25(26,27)28)18-20-12-14-30(15-13-20)24(31)22-9-5-4-6-10-22;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;/h7-8,11,17,19-20,22H,3-6,9-10,12-16,18H2,1-2H3;1-10,25-26H,(H,21,22)(H,23,24);1H2
InChIKeyPPQCNUGEGZTXHY-UHFFFAOYSA-N
MW814.90 g/mol
LogP5.34
Rot. Bonds14

About cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate

cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate (PubChem CID 18353067) has the molecular formula C43H53F3N2O10 and a molecular weight of 814.90 g/mol. Its IUPAC name is cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate.

Molecular Properties

Compound Namecyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
PubChem CID18353067
Molecular FormulaC43H53F3N2O10
Molecular Weight814.90 g/mol
Exact Mass814.37
IUPAC Namecyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
SMILESCCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1cccc(C(F)(F)F)c1.O.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C25H37F3N2O.C18H14O8.H2O/c1-3-29(19(2)16-21-8-7-11-23(17-21)25(26,27)28)18-20-12-14-30(15-13-20)24(31)22-9-5-4-6-10-22;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;/h7-8,11,17,19-20,22H,3-6,9-10,12-16,18H2,1-2H3;1-10,25-26H,(H,21,22)(H,23,24);1H2
InChIKeyPPQCNUGEGZTXHY-UHFFFAOYSA-N
XLogP5.34
TPSA204.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.90
LogP ≤ 55.34
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-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
CID 18352960
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
N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 18352901
4-tert-butyl-N-[3-[2-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 18353056
N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide
CID 54442637
4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride
CID 18353002
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 18353084
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 18353226
ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
CID 164553053

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate?
The IUPAC name of 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) is cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate.
What is the SMILES notation for cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate?
The canonical SMILES for cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate is CCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1cccc(C(F)(F)F)c1.O.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate?
The InChIKey is PPQCNUGEGZTXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N2O.C18H14O8.H2O/c1-3-29(19(2)16-21-8-7-11-23(17-21)25(26,27)28)18-20-12-14-30(15-13-20)24(31)22-9-5-4-6-10-22;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;/h7-8,11,17,19-20,22H,3-6,9-10,12-16,18H2,1-2H3;1-10,25-26H,(H,21,22)(H,23,24);1H2.
What are the key properties of cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate?
cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate has a molecular weight of 814.90 g/mol, XLogP of 5.34, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate is sourced from PubChem (CID 18353067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).