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

C19H19F6N5O4 — CID 167442755

IUPAC2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESO=C(OCCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1CO
InChIInChI=1S/C19H19F6N5O4/c20-18(21,22)12-7-27-16(28-8-12)29-2-3-30(13(9-29)10-31)17(33)34-4-1-11-5-14(19(23,24)25)15(32)26-6-11/h5-8,13,31H,1-4,9-10H2,(H,26,32)/t13-/m1/s1
InChIKeyGSWHJMDEOQEFQC-CYBMUJFWSA-N
MW495.38 g/mol
LogP2.06
Rot. Bonds5

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

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167442755) has the molecular formula C19H19F6N5O4 and a molecular weight of 495.38 g/mol. Its IUPAC name is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167442755
Molecular FormulaC19H19F6N5O4
Molecular Weight495.38 g/mol
Exact Mass495.13
IUPAC Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESO=C(OCCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1CO
InChIInChI=1S/C19H19F6N5O4/c20-18(21,22)12-7-27-16(28-8-12)29-2-3-30(13(9-29)10-31)17(33)34-4-1-11-5-14(19(23,24)25)15(32)26-6-11/h5-8,13,31H,1-4,9-10H2,(H,26,32)/t13-/m1/s1
InChIKeyGSWHJMDEOQEFQC-CYBMUJFWSA-N
XLogP2.06
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167442755) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is O=C(OCCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1CO.
What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is GSWHJMDEOQEFQC-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19F6N5O4/c20-18(21,22)12-7-27-16(28-8-12)29-2-3-30(13(9-29)10-31)17(33)34-4-1-11-5-14(19(23,24)25)15(32)26-6-11/h5-8,13,31H,1-4,9-10H2,(H,26,32)/t13-/m1/s1.
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 495.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2R)-2-(hydroxymethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167442755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).