(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid

C25H25F3N2O5 — CID 70301152

IUPAC(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid
SMILESCC(=O)O.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](Oc2ncccc2C(F)(F)F)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C23H21F3N2O3.C2H4O2/c1-28-10-8-22-13-5-7-17(30-21-14(23(24,25)26)3-2-9-27-21)20(22)31-19-16(29)6-4-12(18(19)22)11-15(13)28;1-2(3)4/h2-7,9,13,15,17,20,29H,8,10-11H2,1H3;1H3,(H,3,4)/t13-,15+,17-,20-,22-;/m0./s1
InChIKeySZXZCRMHQCGUHX-HTYNIZDGSA-N
MW490.48 g/mol
LogP3.79
Rot. Bonds2

About (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid

(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid (PubChem CID 70301152) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid
PubChem CID70301152
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid
SMILESCC(=O)O.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](Oc2ncccc2C(F)(F)F)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C23H21F3N2O3.C2H4O2/c1-28-10-8-22-13-5-7-17(30-21-14(23(24,25)26)3-2-9-27-21)20(22)31-19-16(29)6-4-12(18(19)22)11-15(13)28;1-2(3)4/h2-7,9,13,15,17,20,29H,8,10-11H2,1H3;1H3,(H,3,4)/t13-,15+,17-,20-,22-;/m0./s1
InChIKeySZXZCRMHQCGUHX-HTYNIZDGSA-N
XLogP3.79
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid (CID 70301152) is (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid is CC(=O)O.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](Oc2ncccc2C(F)(F)F)C=C[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid?
The InChIKey is SZXZCRMHQCGUHX-HTYNIZDGSA-N. The full InChI is InChI=1S/C23H21F3N2O3.C2H4O2/c1-28-10-8-22-13-5-7-17(30-21-14(23(24,25)26)3-2-9-27-21)20(22)31-19-16(29)6-4-12(18(19)22)11-15(13)28;1-2(3)4/h2-7,9,13,15,17,20,29H,8,10-11H2,1H3;1H3,(H,3,4)/t13-,15+,17-,20-,22-;/m0./s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid?
(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid has a molecular weight of 490.48 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid is sourced from PubChem (CID 70301152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).