[(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).