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

C20H21F6N5O4 — CID 167442783

IUPAC[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-(hydroxymethyl)-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)[C@@H](CO)C1
InChIInChI=1S/C20H21F6N5O4/c1-11(4-12-5-15(20(24,25)26)16(33)27-6-12)35-18(34)30-2-3-31(14(9-30)10-32)17-28-7-13(8-29-17)19(21,22)23/h5-8,11,14,32H,2-4,9-10H2,1H3,(H,27,33)/t11-,14+/m0/s1
InChIKeyFZSAZIQBPOZKFL-SMDDNHRTSA-N
MW509.41 g/mol
LogP2.45
Rot. Bonds5

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

[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167442783) has the molecular formula C20H21F6N5O4 and a molecular weight of 509.41 g/mol. Its IUPAC name is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-(hydroxymethyl)-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] (3R)-3-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167442783
Molecular FormulaC20H21F6N5O4
Molecular Weight509.41 g/mol
Exact Mass509.15
IUPAC Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-(hydroxymethyl)-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)[C@@H](CO)C1
InChIInChI=1S/C20H21F6N5O4/c1-11(4-12-5-15(20(24,25)26)16(33)27-6-12)35-18(34)30-2-3-31(14(9-30)10-32)17-28-7-13(8-29-17)19(21,22)23/h5-8,11,14,32H,2-4,9-10H2,1H3,(H,27,33)/t11-,14+/m0/s1
InChIKeyFZSAZIQBPOZKFL-SMDDNHRTSA-N
XLogP2.45
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

US20240351997, Example 155
CID 167442745
US20240351997, Example 183
CID 167442746
US20240351997, Example 157
CID 167442747
US20240351997, Example 179
CID 167442750
US20240351997, Example 163
CID 167442754
US20240351997, Example 107
CID 167442755
US20240351997, Example 173
CID 167442760
US20240351997, Example 91
CID 167442767
US20240351997, Example 184
CID 167442768
US20240351997, Example 165
CID 167442769
US20240351997, Example 44
CID 167442772
US20240351997, Example 67
CID 167442782

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-(hydroxymethyl)-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] (3R)-3-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167442783) is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-(hydroxymethyl)-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] (3R)-3-(hydroxymethyl)-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] (3R)-3-(hydroxymethyl)-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)[C@@H](CO)C1.
What is the InChIKey of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is FZSAZIQBPOZKFL-SMDDNHRTSA-N. The full InChI is InChI=1S/C20H21F6N5O4/c1-11(4-12-5-15(20(24,25)26)16(33)27-6-12)35-18(34)30-2-3-31(14(9-30)10-32)17-28-7-13(8-29-17)19(21,22)23/h5-8,11,14,32H,2-4,9-10H2,1H3,(H,27,33)/t11-,14+/m0/s1.
What are the key properties of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 509.41 g/mol, XLogP of 2.45, 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] (3R)-3-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167442783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).