3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C15H20F3N5O — CID 122343880

IUPAC3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C15H20F3N5O/c16-15(17,18)11-13(24)22-9-7-21(8-10-22)12-3-4-19-14(20-12)23-5-1-2-6-23/h3-4H,1-2,5-11H2
InChIKeyGRUTVZXIFCQRIO-UHFFFAOYSA-N
MW343.35 g/mol
LogP1.68
Rot. Bonds3

About 3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 122343880) has the molecular formula C15H20F3N5O and a molecular weight of 343.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID122343880
Molecular FormulaC15H20F3N5O
Molecular Weight343.35 g/mol
Exact Mass343.16
IUPAC Name3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C15H20F3N5O/c16-15(17,18)11-13(24)22-9-7-21(8-10-22)12-3-4-19-14(20-12)23-5-1-2-6-23/h3-4H,1-2,5-11H2
InChIKeyGRUTVZXIFCQRIO-UHFFFAOYSA-N
XLogP1.68
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 122343880) is 3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CCN(c2ccnc(N3CCCC3)n2)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is GRUTVZXIFCQRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O/c16-15(17,18)11-13(24)22-9-7-21(8-10-22)12-3-4-19-14(20-12)23-5-1-2-6-23/h3-4H,1-2,5-11H2.
What are the key properties of 3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 343.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122343880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).