tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate

C20H29F3N4O4 — CID 91573580

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H29F3N4O4/c1-12(2)15(26-18(29)31-19(3,4)5)16(28)27-8-6-14(7-9-27)30-17-24-10-13(11-25-17)20(21,22)23/h10-12,14-15H,6-9H2,1-5H3,(H,26,29)/t15-/m0/s1
InChIKeyVFHYXWIFZLWVGB-HNNXBMFYSA-N
MW446.47 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate (PubChem CID 91573580) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate
PubChem CID91573580
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H29F3N4O4/c1-12(2)15(26-18(29)31-19(3,4)5)16(28)27-8-6-14(7-9-27)30-17-24-10-13(11-25-17)20(21,22)23/h10-12,14-15H,6-9H2,1-5H3,(H,26,29)/t15-/m0/s1
InChIKeyVFHYXWIFZLWVGB-HNNXBMFYSA-N
XLogP3.41
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate (CID 91573580) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate?
The InChIKey is VFHYXWIFZLWVGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29F3N4O4/c1-12(2)15(26-18(29)31-19(3,4)5)16(28)27-8-6-14(7-9-27)30-17-24-10-13(11-25-17)20(21,22)23/h10-12,14-15H,6-9H2,1-5H3,(H,26,29)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 446.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 91573580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).