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

C20H21F6N5O3 — CID 167442767

IUPAC[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)O[C@@H](C)Cc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F6N5O3/c1-11-10-30(17-28-8-14(9-29-17)19(21,22)23)3-4-31(11)18(33)34-12(2)5-13-6-15(20(24,25)26)16(32)27-7-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,27,32)/t11-,12+/m1/s1
InChIKeySODBQBXYINLRBG-NEPJUHHUSA-N
MW493.41 g/mol
LogP3.48
Rot. Bonds4

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

[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167442767) has the molecular formula C20H21F6N5O3 and a molecular weight of 493.41 g/mol. Its IUPAC name is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R)-2-methyl-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)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167442767
Molecular FormulaC20H21F6N5O3
Molecular Weight493.41 g/mol
Exact Mass493.15
IUPAC Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)O[C@@H](C)Cc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F6N5O3/c1-11-10-30(17-28-8-14(9-29-17)19(21,22)23)3-4-31(11)18(33)34-12(2)5-13-6-15(20(24,25)26)16(32)27-7-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,27,32)/t11-,12+/m1/s1
InChIKeySODBQBXYINLRBG-NEPJUHHUSA-N
XLogP3.48
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.48
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)-2-methyl-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)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167442767) is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R)-2-methyl-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)-2-methyl-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)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=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)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is SODBQBXYINLRBG-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H21F6N5O3/c1-11-10-30(17-28-8-14(9-29-17)19(21,22)23)3-4-31(11)18(33)34-12(2)5-13-6-15(20(24,25)26)16(32)27-7-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,27,32)/t11-,12+/m1/s1.
What are the key properties of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 493.41 g/mol, XLogP of 3.48, 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)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167442767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).