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

C43H51F3N2O9 — CID 18353094

IUPACcyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
SMILESCCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1ccc(C(F)(F)F)cc1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C25H37F3N2O.C18H14O8/c1-3-29(19(2)17-20-9-11-23(12-10-20)25(26,27)28)18-21-13-15-30(16-14-21)24(31)22-7-5-4-6-8-22;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/h9-12,19,21-22H,3-8,13-18H2,1-2H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyHQHLUNNUVXBDGT-UHFFFAOYSA-N
MW796.88 g/mol
LogP6.16
Rot. Bonds14

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

cyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid (PubChem CID 18353094) has the molecular formula C43H51F3N2O9 and a molecular weight of 796.88 g/mol. Its IUPAC name is cyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namecyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
PubChem CID18353094
Molecular FormulaC43H51F3N2O9
Molecular Weight796.88 g/mol
Exact Mass796.35
IUPAC Namecyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
SMILESCCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1ccc(C(F)(F)F)cc1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C25H37F3N2O.C18H14O8/c1-3-29(19(2)17-20-9-11-23(12-10-20)25(26,27)28)18-21-13-15-30(16-14-21)24(31)22-7-5-4-6-8-22;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/h9-12,19,21-22H,3-8,13-18H2,1-2H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyHQHLUNNUVXBDGT-UHFFFAOYSA-N
XLogP6.16
TPSA172.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.88
LogP ≤ 56.16
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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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
The IUPAC name of cyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid (CID 18353094) is cyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for cyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
The canonical SMILES for cyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid is CCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1ccc(C(F)(F)F)cc1.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-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
The InChIKey is HQHLUNNUVXBDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N2O.C18H14O8/c1-3-29(19(2)17-20-9-11-23(12-10-20)25(26,27)28)18-21-13-15-30(16-14-21)24(31)22-7-5-4-6-8-22;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/h9-12,19,21-22H,3-8,13-18H2,1-2H3;1-10,25-26H,(H,21,22)(H,23,24).
What are the key properties of cyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
cyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid has a molecular weight of 796.88 g/mol, XLogP of 6.16, 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-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 18353094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).