[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone

C20H18F3NO3 — CID 72854354

IUPAC[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)15-7-3-1-6-14(15)18(26)24-9-16-13-5-2-4-8-17(13)27-12-19(16,10-24)11-25/h1-8,16,25H,9-12H2/t16-,19-/m1/s1
InChIKeyFVIZFKUGXIVSIF-VQIMIIECSA-N
MW377.36 g/mol
LogP3.32
Rot. Bonds2

About [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone

[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 72854354) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID72854354
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)15-7-3-1-6-14(15)18(26)24-9-16-13-5-2-4-8-17(13)27-12-19(16,10-24)11-25/h1-8,16,25H,9-12H2/t16-,19-/m1/s1
InChIKeyFVIZFKUGXIVSIF-VQIMIIECSA-N
XLogP3.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 72854354) is [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1.
What is the InChIKey of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is FVIZFKUGXIVSIF-VQIMIIECSA-N. The full InChI is InChI=1S/C20H18F3NO3/c21-20(22,23)15-7-3-1-6-14(15)18(26)24-9-16-13-5-2-4-8-17(13)27-12-19(16,10-24)11-25/h1-8,16,25H,9-12H2/t16-,19-/m1/s1.
What are the key properties of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 377.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 72854354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).