methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate

C17H23F3N4O2 — CID 175435580

IUPACmethyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(c2cc(C(F)(F)F)nc(N3CC[C@@H]3C)n2)CC1
InChIInChI=1S/C17H23F3N4O2/c1-11-3-8-24(11)16-21-13(17(18,19)20)10-14(22-16)23-6-4-12(5-7-23)9-15(25)26-2/h10-12H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyBFMKOIPVWKHKOB-NSHDSACASA-N
MW372.39 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate

methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate (PubChem CID 175435580) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
PubChem CID175435580
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Namemethyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(c2cc(C(F)(F)F)nc(N3CC[C@@H]3C)n2)CC1
InChIInChI=1S/C17H23F3N4O2/c1-11-3-8-24(11)16-21-13(17(18,19)20)10-14(22-16)23-6-4-12(5-7-23)9-15(25)26-2/h10-12H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyBFMKOIPVWKHKOB-NSHDSACASA-N
XLogP2.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate (CID 175435580) is methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate is COC(=O)CC1CCN(c2cc(C(F)(F)F)nc(N3CC[C@@H]3C)n2)CC1.
What is the InChIKey of methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate?
The InChIKey is BFMKOIPVWKHKOB-NSHDSACASA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-11-3-8-24(11)16-21-13(17(18,19)20)10-14(22-16)23-6-4-12(5-7-23)9-15(25)26-2/h10-12H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate?
methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate has a molecular weight of 372.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 175435580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).