N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine

C16H15F3N4O — CID 129115592

IUPACN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)n1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)15-20-6-5-13(23-15)22-10-3-1-9(2-4-10)14-12-7-11(24-14)8-21-12/h1-6,11-12,14,21H,7-8H2,(H,20,22,23)/t11-,12-,14+/m0/s1
InChIKeyKNLSFZOFSJPFPQ-SGMGOOAPSA-N
MW336.32 g/mol
LogP3.04
Rot. Bonds3

About N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 129115592) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID129115592
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC NameN-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)n1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)15-20-6-5-13(23-15)22-10-3-1-9(2-4-10)14-12-7-11(24-14)8-21-12/h1-6,11-12,14,21H,7-8H2,(H,20,22,23)/t11-,12-,14+/m0/s1
InChIKeyKNLSFZOFSJPFPQ-SGMGOOAPSA-N
XLogP3.04
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 129115592) is N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1nccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)n1.
What is the InChIKey of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is KNLSFZOFSJPFPQ-SGMGOOAPSA-N. The full InChI is InChI=1S/C16H15F3N4O/c17-16(18,19)15-20-6-5-13(23-15)22-10-3-1-9(2-4-10)14-12-7-11(24-14)8-21-12/h1-6,11-12,14,21H,7-8H2,(H,20,22,23)/t11-,12-,14+/m0/s1.
What are the key properties of N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 336.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 129115592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).