pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone

C14H17F3N4O — CID 166602419

IUPACpyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone
SMILESO=C(C1CCN(c2nccc(C(F)(F)F)n2)C1)N1CCCC1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)11-3-5-18-13(19-11)21-8-4-10(9-21)12(22)20-6-1-2-7-20/h3,5,10H,1-2,4,6-9H2
InChIKeyUCSQRHYDUUYGTO-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.94
Rot. Bonds2

About pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone

pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone (PubChem CID 166602419) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone
PubChem CID166602419
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Namepyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone
SMILESO=C(C1CCN(c2nccc(C(F)(F)F)n2)C1)N1CCCC1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)11-3-5-18-13(19-11)21-8-4-10(9-21)12(22)20-6-1-2-7-20/h3,5,10H,1-2,4,6-9H2
InChIKeyUCSQRHYDUUYGTO-UHFFFAOYSA-N
XLogP1.94
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone (CID 166602419) is pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone is O=C(C1CCN(c2nccc(C(F)(F)F)n2)C1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone?
The InChIKey is UCSQRHYDUUYGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O/c15-14(16,17)11-3-5-18-13(19-11)21-8-4-10(9-21)12(22)20-6-1-2-7-20/h3,5,10H,1-2,4,6-9H2.
What are the key properties of pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone?
pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone has a molecular weight of 314.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 166602419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).