(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol

C13H15F3N2O — CID 54674496

IUPAC(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
SMILESO[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)11-2-1-3-12(17-11)18-6-8-4-5-10(19)9(8)7-18/h1-3,8-10,19H,4-7H2/t8-,9+,10+/m1/s1
InChIKeyRAOXPFPOVAGZQY-UTLUCORTSA-N
MW272.27 g/mol
LogP2.31
Rot. Bonds1

About (3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol

(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol (PubChem CID 54674496) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is (3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
PubChem CID54674496
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
SMILESO[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)11-2-1-3-12(17-11)18-6-8-4-5-10(19)9(8)7-18/h1-3,8-10,19H,4-7H2/t8-,9+,10+/m1/s1
InChIKeyRAOXPFPOVAGZQY-UTLUCORTSA-N
XLogP2.31
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
The IUPAC name of (3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol (CID 54674496) is (3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for (3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
The canonical SMILES for (3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol is O[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21.
What is the InChIKey of (3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
The InChIKey is RAOXPFPOVAGZQY-UTLUCORTSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)11-2-1-3-12(17-11)18-6-8-4-5-10(19)9(8)7-18/h1-3,8-10,19H,4-7H2/t8-,9+,10+/m1/s1.
What are the key properties of (3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol has a molecular weight of 272.27 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 54674496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).