[(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

C20H20F3NO3 — CID 72930702

IUPAC[(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COc3ccccc3[C@H]1CN(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C20H20F3NO3/c21-20(22,23)27-15-7-5-14(6-8-15)9-24-10-17-16-3-1-2-4-18(16)26-13-19(17,11-24)12-25/h1-8,17,25H,9-13H2/t17-,19-/m1/s1
InChIKeyRYEQUNHTCPUJSV-IEBWSBKVSA-N
MW379.38 g/mol
LogP3.56
Rot. Bonds4

About [(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

[(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 72930702) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is [(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID72930702
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name[(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COc3ccccc3[C@H]1CN(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C20H20F3NO3/c21-20(22,23)27-15-7-5-14(6-8-15)9-24-10-17-16-3-1-2-4-18(16)26-13-19(17,11-24)12-25/h1-8,17,25H,9-13H2/t17-,19-/m1/s1
InChIKeyRYEQUNHTCPUJSV-IEBWSBKVSA-N
XLogP3.56
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 72930702) is [(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is OC[C@]12COc3ccccc3[C@H]1CN(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of [(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is RYEQUNHTCPUJSV-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H20F3NO3/c21-20(22,23)27-15-7-5-14(6-8-15)9-24-10-17-16-3-1-2-4-18(16)26-13-19(17,11-24)12-25/h1-8,17,25H,9-13H2/t17-,19-/m1/s1.
What are the key properties of [(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 379.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72930702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).