(1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol

C14H18F3N3O — CID 56869053

IUPAC(1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1C[C@H]2CC[C@@H](C1)N2c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)5-3-9-4-6-18-13(19-9)20-10-1-2-11(20)8-12(21)7-10/h4,6,10-12,21H,1-3,5,7-8H2/t10-,11+,12?
InChIKeyNWYIOIFHZQJDHF-FOSCPWQOSA-N
MW301.31 g/mol
LogP2.46
Rot. Bonds3

About (1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 56869053) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is (1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID56869053
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name(1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1C[C@H]2CC[C@@H](C1)N2c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)5-3-9-4-6-18-13(19-9)20-10-1-2-11(20)8-12(21)7-10/h4,6,10-12,21H,1-3,5,7-8H2/t10-,11+,12?
InChIKeyNWYIOIFHZQJDHF-FOSCPWQOSA-N
XLogP2.46
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(2S)-1,1,1-trifluoro-3-pyrimidin-4-ylpropan-2-ol
CID 102146121
1-(2-{[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]amino}ethyl)piperidin-4-OL
CID 56861481
2-{1-Methyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]piperazin-2-YL}ethanol
CID 56865786
(3S*,4S*)-4-isopropoxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 56868405
{3-Ethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]piperidin-3-YL}methanol
CID 56871761
N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56873098
(3S*,4S*)-4-(4-morpholinyl)-1-[4-(3,3,3-trifluoropropyl)-2-pyrimidinyl]-3-pyrrolidinol
CID 56885891
5-Cyclohexyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 53614215
4-(Hydroxymethyl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol
CID 56751540
(3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 56862632
(3'R*,4'R*)-1'-[4-(3,3,3-trifluoropropyl)-2-pyrimidinyl]-1,4'-bipiperidine-3',4-diol
CID 56864402
(3S*,4S*)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol
CID 56872963

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol (CID 56869053) is (1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol is OC1C[C@H]2CC[C@@H](C1)N2c1nccc(CCC(F)(F)F)n1.
What is the InChIKey of (1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is NWYIOIFHZQJDHF-FOSCPWQOSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)5-3-9-4-6-18-13(19-9)20-10-1-2-11(20)8-12(21)7-10/h4,6,10-12,21H,1-3,5,7-8H2/t10-,11+,12?.
What are the key properties of (1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 301.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 56869053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).