[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C21H23F6N5O3 — CID 167442745

IUPAC[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)O[C@@H](C)Cc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H23F6N5O3/c1-11-10-32(12(2)9-31(11)18-29-7-15(8-30-18)20(22,23)24)19(34)35-13(3)4-14-5-16(21(25,26)27)17(33)28-6-14/h5-8,11-13H,4,9-10H2,1-3H3,(H,28,33)/t11-,12+,13-/m0/s1
InChIKeyBMURXWASPIUACU-XQQFMLRXSA-N
MW507.44 g/mol
LogP3.87
Rot. Bonds4

About [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167442745) has the molecular formula C21H23F6N5O3 and a molecular weight of 507.44 g/mol. Its IUPAC name is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167442745
Molecular FormulaC21H23F6N5O3
Molecular Weight507.44 g/mol
Exact Mass507.17
IUPAC Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)O[C@@H](C)Cc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H23F6N5O3/c1-11-10-32(12(2)9-31(11)18-29-7-15(8-30-18)20(22,23)24)19(34)35-13(3)4-14-5-16(21(25,26)27)17(33)28-6-14/h5-8,11-13H,4,9-10H2,1-3H3,(H,28,33)/t11-,12+,13-/m0/s1
InChIKeyBMURXWASPIUACU-XQQFMLRXSA-N
XLogP3.87
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167442745) is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)O[C@@H](C)Cc1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is BMURXWASPIUACU-XQQFMLRXSA-N. The full InChI is InChI=1S/C21H23F6N5O3/c1-11-10-32(12(2)9-31(11)18-29-7-15(8-30-18)20(22,23)24)19(34)35-13(3)4-14-5-16(21(25,26)27)17(33)28-6-14/h5-8,11-13H,4,9-10H2,1-3H3,(H,28,33)/t11-,12+,13-/m0/s1.
What are the key properties of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 507.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167442745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).