2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone

C18H25F3N6O2 — CID 168954084

IUPAC2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCNCC3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H25F3N6O2/c1-12-2-5-27(12)17-23-14(18(19,20)21)8-15(24-17)26-9-13(10-26)29-11-16(28)25-6-3-22-4-7-25/h8,12-13,22H,2-7,9-11H2,1H3/t12-/m0/s1
InChIKeyMJGOJZSVUCJUJX-LBPRGKRZSA-N
MW414.43 g/mol
LogP0.73
Rot. Bonds5

About 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone

2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone (PubChem CID 168954084) has the molecular formula C18H25F3N6O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
PubChem CID168954084
Molecular FormulaC18H25F3N6O2
Molecular Weight414.43 g/mol
Exact Mass414.20
IUPAC Name2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCNCC3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H25F3N6O2/c1-12-2-5-27(12)17-23-14(18(19,20)21)8-15(24-17)26-9-13(10-26)29-11-16(28)25-6-3-22-4-7-25/h8,12-13,22H,2-7,9-11H2,1H3/t12-/m0/s1
InChIKeyMJGOJZSVUCJUJX-LBPRGKRZSA-N
XLogP0.73
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone?
The IUPAC name of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone (CID 168954084) is 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone is C[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCNCC3)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone?
The InChIKey is MJGOJZSVUCJUJX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25F3N6O2/c1-12-2-5-27(12)17-23-14(18(19,20)21)8-15(24-17)26-9-13(10-26)29-11-16(28)25-6-3-22-4-7-25/h8,12-13,22H,2-7,9-11H2,1H3/t12-/m0/s1.
What are the key properties of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone?
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone has a molecular weight of 414.43 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone is sourced from PubChem (CID 168954084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).