2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone

C19H28F3N7O — CID 168954133

IUPAC2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H28F3N7O/c1-14-2-5-29(14)18-24-15(19(20,21)22)12-16(25-18)27-10-8-26(9-11-27)13-17(30)28-6-3-23-4-7-28/h12,14,23H,2-11,13H2,1H3/t14-/m0/s1
InChIKeyMIMSBJPNXWLYAW-AWEZNQCLSA-N
MW427.48 g/mol
LogP0.65
Rot. Bonds4

About 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone

2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone (PubChem CID 168954133) has the molecular formula C19H28F3N7O and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone
PubChem CID168954133
Molecular FormulaC19H28F3N7O
Molecular Weight427.48 g/mol
Exact Mass427.23
IUPAC Name2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H28F3N7O/c1-14-2-5-29(14)18-24-15(19(20,21)22)12-16(25-18)27-10-8-26(9-11-27)13-17(30)28-6-3-23-4-7-28/h12,14,23H,2-11,13H2,1H3/t14-/m0/s1
InChIKeyMIMSBJPNXWLYAW-AWEZNQCLSA-N
XLogP0.65
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone (CID 168954133) is 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone is C[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone?
The InChIKey is MIMSBJPNXWLYAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28F3N7O/c1-14-2-5-29(14)18-24-15(19(20,21)22)12-16(25-18)27-10-8-26(9-11-27)13-17(30)28-6-3-23-4-7-28/h12,14,23H,2-11,13H2,1H3/t14-/m0/s1.
What are the key properties of 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone?
2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone has a molecular weight of 427.48 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 168954133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).