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

C19H19F6N5O3 — CID 167442930

IUPAC[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H19F6N5O3/c1-11(6-12-7-14(19(23,24)25)15(31)26-8-12)33-17(32)30-4-2-29(3-5-30)16-27-9-13(10-28-16)18(20,21)22/h7-11H,2-6H2,1H3,(H,26,31)/t11-/m0/s1
InChIKeyGSMYIJXVLWOUDV-NSHDSACASA-N
MW479.38 g/mol
LogP3.09
Rot. Bonds4

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

[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167442930) has the molecular formula C19H19F6N5O3 and a molecular weight of 479.38 g/mol. Its IUPAC name is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 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] 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167442930
Molecular FormulaC19H19F6N5O3
Molecular Weight479.38 g/mol
Exact Mass479.14
IUPAC Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H19F6N5O3/c1-11(6-12-7-14(19(23,24)25)15(31)26-8-12)33-17(32)30-4-2-29(3-5-30)16-27-9-13(10-28-16)18(20,21)22/h7-11H,2-6H2,1H3,(H,26,31)/t11-/m0/s1
InChIKeyGSMYIJXVLWOUDV-NSHDSACASA-N
XLogP3.09
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 167442745
CID 167442745
CID 167442746
CID 167442746
CID 167442747
CID 167442747
CID 167442750
CID 167442750
CID 167442754
CID 167442754
CID 167442755
CID 167442755
CID 167442760
CID 167442760
CID 167442762
CID 167442762
CID 167442767
CID 167442767
CID 167442768
CID 167442768
CID 167442769
CID 167442769
CID 167442772
CID 167442772

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 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] 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167442930) is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 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] 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] 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is C[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is GSMYIJXVLWOUDV-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F6N5O3/c1-11(6-12-7-14(19(23,24)25)15(31)26-8-12)33-17(32)30-4-2-29(3-5-30)16-27-9-13(10-28-16)18(20,21)22/h7-11H,2-6H2,1H3,(H,26,31)/t11-/m0/s1.
What are the key properties of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 479.38 g/mol, XLogP of 3.09, 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] 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167442930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).