(2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol

C12H14F6N4O2 — CID 178126756

IUPAC(2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
SMILESC[C@@H](Nc1cc(C(F)(F)F)ncn1)C(=O)N1CCC1.OC(F)(F)F
InChIInChI=1S/C11H13F3N4O.CHF3O/c1-7(10(19)18-3-2-4-18)17-9-5-8(11(12,13)14)15-6-16-9;2-1(3,4)5/h5-7H,2-4H2,1H3,(H,15,16,17);5H/t7-;/m1./s1
InChIKeyDBWDLQUXRKJMAK-OGFXRTJISA-N
MW360.26 g/mol
LogP2.03
Rot. Bonds3

About (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol

(2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol (PubChem CID 178126756) has the molecular formula C12H14F6N4O2 and a molecular weight of 360.26 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
PubChem CID178126756
Molecular FormulaC12H14F6N4O2
Molecular Weight360.26 g/mol
Exact Mass360.10
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
SMILESC[C@@H](Nc1cc(C(F)(F)F)ncn1)C(=O)N1CCC1.OC(F)(F)F
InChIInChI=1S/C11H13F3N4O.CHF3O/c1-7(10(19)18-3-2-4-18)17-9-5-8(11(12,13)14)15-6-16-9;2-1(3,4)5/h5-7H,2-4H2,1H3,(H,15,16,17);5H/t7-;/m1./s1
InChIKeyDBWDLQUXRKJMAK-OGFXRTJISA-N
XLogP2.03
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol (CID 178126756) is (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol is C[C@@H](Nc1cc(C(F)(F)F)ncn1)C(=O)N1CCC1.OC(F)(F)F.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The InChIKey is DBWDLQUXRKJMAK-OGFXRTJISA-N. The full InChI is InChI=1S/C11H13F3N4O.CHF3O/c1-7(10(19)18-3-2-4-18)17-9-5-8(11(12,13)14)15-6-16-9;2-1(3,4)5/h5-7H,2-4H2,1H3,(H,15,16,17);5H/t7-;/m1./s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
(2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol has a molecular weight of 360.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol is sourced from PubChem (CID 178126756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).