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

C21H26F3N5O3 — CID 167442799

IUPAC[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCc1cnc(N2C[C@H](C)N(C(=O)O[C@@H](C)Cc3c[nH]c(=O)c(C(F)(F)F)c3)[C@@H](C)C2)nc1
InChIInChI=1S/C21H26F3N5O3/c1-12-7-26-19(27-8-12)28-10-13(2)29(14(3)11-28)20(31)32-15(4)5-16-6-17(21(22,23)24)18(30)25-9-16/h6-9,13-15H,5,10-11H2,1-4H3,(H,25,30)/t13-,14-,15-/m0/s1
InChIKeyWYPSJZKFEUSITQ-KKUMJFAQSA-N
MW453.47 g/mol
LogP3.16
Rot. Bonds4

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

[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 167442799) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID167442799
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCc1cnc(N2C[C@H](C)N(C(=O)O[C@@H](C)Cc3c[nH]c(=O)c(C(F)(F)F)c3)[C@@H](C)C2)nc1
InChIInChI=1S/C21H26F3N5O3/c1-12-7-26-19(27-8-12)28-10-13(2)29(14(3)11-28)20(31)32-15(4)5-16-6-17(21(22,23)24)18(30)25-9-16/h6-9,13-15H,5,10-11H2,1-4H3,(H,25,30)/t13-,14-,15-/m0/s1
InChIKeyWYPSJZKFEUSITQ-KKUMJFAQSA-N
XLogP3.16
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.16
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] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate (CID 167442799) is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate is Cc1cnc(N2C[C@H](C)N(C(=O)O[C@@H](C)Cc3c[nH]c(=O)c(C(F)(F)F)c3)[C@@H](C)C2)nc1.
What is the InChIKey of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is WYPSJZKFEUSITQ-KKUMJFAQSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c1-12-7-26-19(27-8-12)28-10-13(2)29(14(3)11-28)20(31)32-15(4)5-16-6-17(21(22,23)24)18(30)25-9-16/h6-9,13-15H,5,10-11H2,1-4H3,(H,25,30)/t13-,14-,15-/m0/s1.
What are the key properties of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate?
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 3.16, 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] (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167442799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).