tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate

C20H30F3N5O4 — CID 146218891

IUPACtert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate
SMILESC[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30F3N5O4/c1-14(26-18(30)32-19(2,3)4)13-31-10-5-16(29)27-6-8-28(9-7-27)17-24-11-15(12-25-17)20(21,22)23/h11-12,14H,5-10,13H2,1-4H3,(H,26,30)/t14-/m0/s1
InChIKeyQXFSYJPUENTLRG-AWEZNQCLSA-N
MW461.49 g/mol
LogP2.46
Rot. Bonds7

About tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate (PubChem CID 146218891) has the molecular formula C20H30F3N5O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate
PubChem CID146218891
Molecular FormulaC20H30F3N5O4
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Nametert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate
SMILESC[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30F3N5O4/c1-14(26-18(30)32-19(2,3)4)13-31-10-5-16(29)27-6-8-28(9-7-27)17-24-11-15(12-25-17)20(21,22)23/h11-12,14H,5-10,13H2,1-4H3,(H,26,30)/t14-/m0/s1
InChIKeyQXFSYJPUENTLRG-AWEZNQCLSA-N
XLogP2.46
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate (CID 146218891) is tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate is C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate?
The InChIKey is QXFSYJPUENTLRG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H30F3N5O4/c1-14(26-18(30)32-19(2,3)4)13-31-10-5-16(29)27-6-8-28(9-7-27)17-24-11-15(12-25-17)20(21,22)23/h11-12,14H,5-10,13H2,1-4H3,(H,26,30)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate has a molecular weight of 461.49 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate is sourced from PubChem (CID 146218891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).