(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

C26H33F3N2O3 — CID 124894540

IUPAC(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESC[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@]23[C@@H]1CC[C@@]1(C)O[C@@H]31
InChIInChI=1S/C26H33F3N2O3/c1-16-6-7-21-19(22(32)33-25(21)20(16)8-9-24(2)23(25)34-24)15-30-10-12-31(13-11-30)18-5-3-4-17(14-18)26(27,28)29/h3-5,14,16,19-21,23H,6-13,15H2,1-2H3/t16-,19+,20-,21-,23-,24-,25-/m1/s1
InChIKeyLSDFDNALGJDQTF-KCTOCKSFSA-N
MW478.56 g/mol
LogP4.35
Rot. Bonds3

About (1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (PubChem CID 124894540) has the molecular formula C26H33F3N2O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is (1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.

Molecular Properties

Compound Name(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
PubChem CID124894540
Molecular FormulaC26H33F3N2O3
Molecular Weight478.56 g/mol
Exact Mass478.24
IUPAC Name(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESC[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@]23[C@@H]1CC[C@@]1(C)O[C@@H]31
InChIInChI=1S/C26H33F3N2O3/c1-16-6-7-21-19(22(32)33-25(21)20(16)8-9-24(2)23(25)34-24)15-30-10-12-31(13-11-30)18-5-3-4-17(14-18)26(27,28)29/h3-5,14,16,19-21,23H,6-13,15H2,1-2H3/t16-,19+,20-,21-,23-,24-,25-/m1/s1
InChIKeyLSDFDNALGJDQTF-KCTOCKSFSA-N
XLogP4.35
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one with MolForge

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Related Compounds

(1R,4R,5R,8R,9R,12S,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 124894543
(1S,4R,5R,8S,9S,12S,14R)-8,12-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 163077829
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 3518794
(1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 40647933
N-(2-methylcyclohexyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 46535941
(3R,3aS,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163064409
[(1R,8S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-ethyl-dimethylazanium iodide
CID 10575479
1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
CID 13035993
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 25426503
(3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 125384316
N-cyclopentyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466202
(1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one
CID 139624824

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The IUPAC name of (1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (CID 124894540) is (1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.
What is the SMILES notation for (1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The canonical SMILES for (1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@]23[C@@H]1CC[C@@]1(C)O[C@@H]31.
What is the InChIKey of (1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The InChIKey is LSDFDNALGJDQTF-KCTOCKSFSA-N. The full InChI is InChI=1S/C26H33F3N2O3/c1-16-6-7-21-19(22(32)33-25(21)20(16)8-9-24(2)23(25)34-24)15-30-10-12-31(13-11-30)18-5-3-4-17(14-18)26(27,28)29/h3-5,14,16,19-21,23H,6-13,15H2,1-2H3/t16-,19+,20-,21-,23-,24-,25-/m1/s1.
What are the key properties of (1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one has a molecular weight of 478.56 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is sourced from PubChem (CID 124894540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).