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

C20H20F6N4O3 — CID 167442895

IUPAC[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESC[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H20F6N4O3/c1-12(8-13-9-15(20(24,25)26)17(31)28-10-13)33-18(32)30-6-4-29(5-7-30)16-3-2-14(11-27-16)19(21,22)23/h2-3,9-12H,4-8H2,1H3,(H,28,31)/t12-/m0/s1
InChIKeyJYKYVOZJJQEWPX-LBPRGKRZSA-N
MW478.39 g/mol
LogP3.70
Rot. Bonds4

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

[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 167442895) has the molecular formula C20H20F6N4O3 and a molecular weight of 478.39 g/mol. Its IUPAC name is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID167442895
Molecular FormulaC20H20F6N4O3
Molecular Weight478.39 g/mol
Exact Mass478.14
IUPAC Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESC[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H20F6N4O3/c1-12(8-13-9-15(20(24,25)26)17(31)28-10-13)33-18(32)30-6-4-29(5-7-30)16-3-2-14(11-27-16)19(21,22)23/h2-3,9-12H,4-8H2,1H3,(H,28,31)/t12-/m0/s1
InChIKeyJYKYVOZJJQEWPX-LBPRGKRZSA-N
XLogP3.70
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 167442895) is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is C[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ccc(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)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JYKYVOZJJQEWPX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20F6N4O3/c1-12(8-13-9-15(20(24,25)26)17(31)28-10-13)33-18(32)30-6-4-29(5-7-30)16-3-2-14(11-27-16)19(21,22)23/h2-3,9-12H,4-8H2,1H3,(H,28,31)/t12-/m0/s1.
What are the key properties of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 478.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 167442895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).