1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C12H14ClF3N4O — CID 71973621

IUPAC1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(CNc2ncc(Cl)cn2)CC1)C(F)(F)F
InChIInChI=1S/C12H14ClF3N4O/c13-9-6-18-11(19-7-9)17-5-8-1-3-20(4-2-8)10(21)12(14,15)16/h6-8H,1-5H2,(H,17,18,19)
InChIKeyDOZNNDXUMXJXBT-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.34
Rot. Bonds3

About 1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 71973621) has the molecular formula C12H14ClF3N4O and a molecular weight of 322.72 g/mol. Its IUPAC name is 1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID71973621
Molecular FormulaC12H14ClF3N4O
Molecular Weight322.72 g/mol
Exact Mass322.08
IUPAC Name1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(CNc2ncc(Cl)cn2)CC1)C(F)(F)F
InChIInChI=1S/C12H14ClF3N4O/c13-9-6-18-11(19-7-9)17-5-8-1-3-20(4-2-8)10(21)12(14,15)16/h6-8H,1-5H2,(H,17,18,19)
InChIKeyDOZNNDXUMXJXBT-UHFFFAOYSA-N
XLogP2.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 71973621) is 1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(CNc2ncc(Cl)cn2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is DOZNNDXUMXJXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4O/c13-9-6-18-11(19-7-9)17-5-8-1-3-20(4-2-8)10(21)12(14,15)16/h6-8H,1-5H2,(H,17,18,19).
What are the key properties of 1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 322.72 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 71973621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).