3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C15H22F3N5O2 — CID 146219205

IUPAC3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCC(N)COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H22F3N5O2/c1-11(19)10-25-7-2-13(24)22-3-5-23(6-4-22)14-20-8-12(9-21-14)15(16,17)18/h8-9,11H,2-7,10,19H2,1H3
InChIKeyJDSHEUXHFCBWOE-UHFFFAOYSA-N
MW361.37 g/mol
LogP0.90
Rot. Bonds6

About 3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 146219205) has the molecular formula C15H22F3N5O2 and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID146219205
Molecular FormulaC15H22F3N5O2
Molecular Weight361.37 g/mol
Exact Mass361.17
IUPAC Name3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCC(N)COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H22F3N5O2/c1-11(19)10-25-7-2-13(24)22-3-5-23(6-4-22)14-20-8-12(9-21-14)15(16,17)18/h8-9,11H,2-7,10,19H2,1H3
InChIKeyJDSHEUXHFCBWOE-UHFFFAOYSA-N
XLogP0.90
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 146219205) is 3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is CC(N)COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is JDSHEUXHFCBWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O2/c1-11(19)10-25-7-2-13(24)22-3-5-23(6-4-22)14-20-8-12(9-21-14)15(16,17)18/h8-9,11H,2-7,10,19H2,1H3.
What are the key properties of 3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 361.37 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 146219205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).