2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone

C18H24ClF3N6O2 — CID 168954089

IUPAC2-[1-[5-chloro-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)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C18H24ClF3N6O2/c1-11-2-5-28(11)17-24-15(18(20,21)22)14(19)16(25-17)27-8-12(9-27)30-10-13(29)26-6-3-23-4-7-26/h11-12,23H,2-10H2,1H3/t11-/m0/s1
InChIKeyLXMNAYLLSZPIMB-NSHDSACASA-N
MW448.88 g/mol
LogP1.38
Rot. Bonds5

About 2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone

2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone (PubChem CID 168954089) has the molecular formula C18H24ClF3N6O2 and a molecular weight of 448.88 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
PubChem CID168954089
Molecular FormulaC18H24ClF3N6O2
Molecular Weight448.88 g/mol
Exact Mass448.16
IUPAC Name2-[1-[5-chloro-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)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C18H24ClF3N6O2/c1-11-2-5-28(11)17-24-15(18(20,21)22)14(19)16(25-17)27-8-12(9-27)30-10-13(29)26-6-3-23-4-7-26/h11-12,23H,2-10H2,1H3/t11-/m0/s1
InChIKeyLXMNAYLLSZPIMB-NSHDSACASA-N
XLogP1.38
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone with MolForge

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Related Compounds

2-[1-[2-[(2S)-2-methylazetidin-2-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954028
2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954048
Tert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954050
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954084
2-[1-[5-Chloro-2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954093
tert-butyl 4-[2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954104
2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone
CID 168954131
4-[2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylic acid
CID 169736697
4-[2-[1-[5-Chloro-2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylic acid
CID 169736698
2-[1-[2-(2-Methylazetidin-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 169738215
2-[1-[2-(2-Methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 169738359
2-[4-[5-Chloro-2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone
CID 169740330

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-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-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone (CID 168954089) is 2-[1-[5-chloro-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-[5-chloro-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-[5-chloro-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)c(Cl)c(C(F)(F)F)n1.
What is the InChIKey of 2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone?
The InChIKey is LXMNAYLLSZPIMB-NSHDSACASA-N. The full InChI is InChI=1S/C18H24ClF3N6O2/c1-11-2-5-28(11)17-24-15(18(20,21)22)14(19)16(25-17)27-8-12(9-27)30-10-13(29)26-6-3-23-4-7-26/h11-12,23H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of 2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone?
2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone has a molecular weight of 448.88 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone is sourced from PubChem (CID 168954089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).