(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

C26H33F3N2O2 — CID 163064409

IUPAC(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
SMILESCC1=C2C[C@H]3[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1
InChIInChI=1S/C26H33F3N2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(32)33-23)16-30-9-11-31(12-10-30)19-7-3-6-18(13-19)26(27,28)29/h3,6-7,13,20-21,23H,4-5,8-12,14-16H2,1-2H3/t20-,21-,23+,25+/m0/s1
InChIKeyJWYNWNZVYGMCGY-JKBGKOONSA-N
MW462.56 g/mol
LogP5.29
Rot. Bonds3

About (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

(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 (PubChem CID 163064409) has the molecular formula C26H33F3N2O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163064409
Molecular FormulaC26H33F3N2O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name(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
SMILESCC1=C2C[C@H]3[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1
InChIInChI=1S/C26H33F3N2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(32)33-23)16-30-9-11-31(12-10-30)19-7-3-6-18(13-19)26(27,28)29/h3,6-7,13,20-21,23H,4-5,8-12,14-16H2,1-2H3/t20-,21-,23+,25+/m0/s1
InChIKeyJWYNWNZVYGMCGY-JKBGKOONSA-N
XLogP5.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2C[C@H]3[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C(=O)O[C@@H]3C[C@@]2(C)CCC1.
What is the InChIKey of (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?
The InChIKey is JWYNWNZVYGMCGY-JKBGKOONSA-N. The full InChI is InChI=1S/C26H33F3N2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(32)33-23)16-30-9-11-31(12-10-30)19-7-3-6-18(13-19)26(27,28)29/h3,6-7,13,20-21,23H,4-5,8-12,14-16H2,1-2H3/t20-,21-,23+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.56 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163064409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).