(4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C16H22F3N3O — CID 56869181

IUPAC(4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@]12CCCC[C@H]1CN(c1nccc(CCC(F)(F)F)n1)CC2
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)7-4-13-5-9-20-14(21-13)22-10-8-15(23)6-2-1-3-12(15)11-22/h5,9,12,23H,1-4,6-8,10-11H2/t12-,15-/m0/s1
InChIKeyBSTQVOWGSAJUEJ-WFASDCNBSA-N
MW329.37 g/mol
LogP3.10
Rot. Bonds3

About (4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 56869181) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is (4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID56869181
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name(4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@]12CCCC[C@H]1CN(c1nccc(CCC(F)(F)F)n1)CC2
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)7-4-13-5-9-20-14(21-13)22-10-8-15(23)6-2-1-3-12(15)11-22/h5,9,12,23H,1-4,6-8,10-11H2/t12-,15-/m0/s1
InChIKeyBSTQVOWGSAJUEJ-WFASDCNBSA-N
XLogP3.10
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 56869181) is (4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is O[C@]12CCCC[C@H]1CN(c1nccc(CCC(F)(F)F)n1)CC2.
What is the InChIKey of (4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is BSTQVOWGSAJUEJ-WFASDCNBSA-N. The full InChI is InChI=1S/C16H22F3N3O/c17-16(18,19)7-4-13-5-9-20-14(21-13)22-10-8-15(23)6-2-1-3-12(15)11-22/h5,9,12,23H,1-4,6-8,10-11H2/t12-,15-/m0/s1.
What are the key properties of (4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 329.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 56869181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).