1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C12H14ClF3N4O — CID 166070959

IUPAC1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H14ClF3N4O/c1-7(21)20-4-2-8(3-5-20)17-10-6-9(13)18-11(19-10)12(14,15)16/h6,8H,2-5H2,1H3,(H,17,18,19)
InChIKeyQNXHVJYUSDMJQU-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.57
Rot. Bonds2

About 1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 166070959) has the molecular formula C12H14ClF3N4O and a molecular weight of 322.72 g/mol. Its IUPAC name is 1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID166070959
Molecular FormulaC12H14ClF3N4O
Molecular Weight322.72 g/mol
Exact Mass322.08
IUPAC Name1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H14ClF3N4O/c1-7(21)20-4-2-8(3-5-20)17-10-6-9(13)18-11(19-10)12(14,15)16/h6,8H,2-5H2,1H3,(H,17,18,19)
InChIKeyQNXHVJYUSDMJQU-UHFFFAOYSA-N
XLogP2.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 166070959) is 1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2cc(Cl)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is QNXHVJYUSDMJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4O/c1-7(21)20-4-2-8(3-5-20)17-10-6-9(13)18-11(19-10)12(14,15)16/h6,8H,2-5H2,1H3,(H,17,18,19).
What are the key properties of 1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 322.72 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 166070959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).