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

C19H22F3N5O4 — CID 167442818

IUPAC[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncc(CO)cn2)CC1
InChIInChI=1S/C19H22F3N5O4/c1-12(6-13-7-15(19(20,21)22)16(29)23-8-13)31-18(30)27-4-2-26(3-5-27)17-24-9-14(11-28)10-25-17/h7-10,12,28H,2-6,11H2,1H3,(H,23,29)/t12-/m0/s1
InChIKeyQGHJMPIYWGUEHT-LBPRGKRZSA-N
MW441.41 g/mol
LogP1.57
Rot. Bonds5

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

[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167442818) has the molecular formula C19H22F3N5O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167442818
Molecular FormulaC19H22F3N5O4
Molecular Weight441.41 g/mol
Exact Mass441.16
IUPAC Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncc(CO)cn2)CC1
InChIInChI=1S/C19H22F3N5O4/c1-12(6-13-7-15(19(20,21)22)16(29)23-8-13)31-18(30)27-4-2-26(3-5-27)17-24-9-14(11-28)10-25-17/h7-10,12,28H,2-6,11H2,1H3,(H,23,29)/t12-/m0/s1
InChIKeyQGHJMPIYWGUEHT-LBPRGKRZSA-N
XLogP1.57
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167443006
5-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 171492820
5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 167442970
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67401213
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 167442796
ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 175528553
[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate
CID 175528523
3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167442908
3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493584
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R,5R)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442797
N-[(1S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide
CID 171478218

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167442818) is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)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] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate is C[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncc(CO)cn2)CC1.
What is the InChIKey of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is QGHJMPIYWGUEHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F3N5O4/c1-12(6-13-7-15(19(20,21)22)16(29)23-8-13)31-18(30)27-4-2-26(3-5-27)17-24-9-14(11-28)10-25-17/h7-10,12,28H,2-6,11H2,1H3,(H,23,29)/t12-/m0/s1.
What are the key properties of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 441.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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] 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167442818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).