4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine

C16H20F3N7O2 — CID 171994884

IUPAC4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1nnc(CN2CCC(Nc3nccc(N4CCOCC4)n3)C2)o1
InChIInChI=1S/C16H20F3N7O2/c17-16(18,19)14-24-23-13(28-14)10-25-4-2-11(9-25)21-15-20-3-1-12(22-15)26-5-7-27-8-6-26/h1,3,11H,2,4-10H2,(H,20,21,22)
InChIKeyXKQFJLMBYGYYAS-UHFFFAOYSA-N
MW399.38 g/mol
LogP1.40
Rot. Bonds5

About 4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine

4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 171994884) has the molecular formula C16H20F3N7O2 and a molecular weight of 399.38 g/mol. Its IUPAC name is 4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID171994884
Molecular FormulaC16H20F3N7O2
Molecular Weight399.38 g/mol
Exact Mass399.16
IUPAC Name4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1nnc(CN2CCC(Nc3nccc(N4CCOCC4)n3)C2)o1
InChIInChI=1S/C16H20F3N7O2/c17-16(18,19)14-24-23-13(28-14)10-25-4-2-11(9-25)21-15-20-3-1-12(22-15)26-5-7-27-8-6-26/h1,3,11H,2,4-10H2,(H,20,21,22)
InChIKeyXKQFJLMBYGYYAS-UHFFFAOYSA-N
XLogP1.40
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine (CID 171994884) is 4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine is FC(F)(F)c1nnc(CN2CCC(Nc3nccc(N4CCOCC4)n3)C2)o1.
What is the InChIKey of 4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is XKQFJLMBYGYYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N7O2/c17-16(18,19)14-24-23-13(28-14)10-25-4-2-11(9-25)21-15-20-3-1-12(22-15)26-5-7-27-8-6-26/h1,3,11H,2,4-10H2,(H,20,21,22).
What are the key properties of 4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine?
4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 399.38 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 171994884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).