[(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol

C13H16F3N3O — CID 72880151

IUPAC[(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
SMILESOC[C@@]12CCC[C@@H]1CN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)10-3-5-17-11(18-10)19-6-9-2-1-4-12(9,7-19)8-20/h3,5,9,20H,1-2,4,6-8H2/t9-,12+/m1/s1
InChIKeyUATQKWXYVOHMBJ-SKDRFNHKSA-N
MW287.28 g/mol
LogP2.09
Rot. Bonds2

About [(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol

[(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol (PubChem CID 72880151) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is [(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
PubChem CID72880151
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name[(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
SMILESOC[C@@]12CCC[C@@H]1CN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)10-3-5-17-11(18-10)19-6-9-2-1-4-12(9,7-19)8-20/h3,5,9,20H,1-2,4,6-8H2/t9-,12+/m1/s1
InChIKeyUATQKWXYVOHMBJ-SKDRFNHKSA-N
XLogP2.09
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol (CID 72880151) is [(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol is OC[C@@]12CCC[C@@H]1CN(c1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of [(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The InChIKey is UATQKWXYVOHMBJ-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)10-3-5-17-11(18-10)19-6-9-2-1-4-12(9,7-19)8-20/h3,5,9,20H,1-2,4,6-8H2/t9-,12+/m1/s1.
What are the key properties of [(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
[(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol has a molecular weight of 287.28 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72880151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).