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

C43H53F3N2O10 — CID 69142332

IUPACcyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate
SMILESCCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1cccc(C(F)(F)F)c1.O.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)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;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;/h7-8,11,17,19-20,22H,3-6,9-10,12-16,18H2,1-2H3;1-10,13-14H,(H,19,20)(H,21,22);1H2/t;13-,14-;/m.1./s1
InChIKeyFJAZJKYVFQGXQM-LCGSRETQSA-N
MW814.90 g/mol
LogP6.56
Rot. Bonds14

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

cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate (PubChem CID 69142332) 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;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate.

Molecular Properties

Compound Namecyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate
PubChem CID69142332
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;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate
SMILESCCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1cccc(C(F)(F)F)c1.O.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)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;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;/h7-8,11,17,19-20,22H,3-6,9-10,12-16,18H2,1-2H3;1-10,13-14H,(H,19,20)(H,21,22);1H2/t;13-,14-;/m.1./s1
InChIKeyFJAZJKYVFQGXQM-LCGSRETQSA-N
XLogP6.56
TPSA182.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.90
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate?
The IUPAC name of cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate (CID 69142332) is cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate.
What is the SMILES notation for cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate?
The canonical SMILES for cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate is CCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1cccc(C(F)(F)F)c1.O.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate?
The InChIKey is FJAZJKYVFQGXQM-LCGSRETQSA-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;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;/h7-8,11,17,19-20,22H,3-6,9-10,12-16,18H2,1-2H3;1-10,13-14H,(H,19,20)(H,21,22);1H2/t;13-,14-;/m.1./s1.
What are the key properties of cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate?
cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate has a molecular weight of 814.90 g/mol, XLogP of 6.56, 14 rotatable bonds, 2 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;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate is sourced from PubChem (CID 69142332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).