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

C19H18F6N4O3 — CID 167442787

IUPAC2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18F6N4O3/c20-18(21,22)13-1-2-15(26-11-13)28-4-6-29(7-5-28)17(31)32-8-3-12-9-14(19(23,24)25)16(30)27-10-12/h1-2,9-11H,3-8H2,(H,27,30)
InChIKeyXDEVBEPIBLBGAI-UHFFFAOYSA-N
MW464.37 g/mol
LogP3.31
Rot. Bonds4

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

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 167442787) has the molecular formula C19H18F6N4O3 and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID167442787
Molecular FormulaC19H18F6N4O3
Molecular Weight464.37 g/mol
Exact Mass464.13
IUPAC Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18F6N4O3/c20-18(21,22)13-1-2-15(26-11-13)28-4-6-29(7-5-28)17(31)32-8-3-12-9-14(19(23,24)25)16(30)27-10-12/h1-2,9-11H,3-8H2,(H,27,30)
InChIKeyXDEVBEPIBLBGAI-UHFFFAOYSA-N
XLogP3.31
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 167442787) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is XDEVBEPIBLBGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O3/c20-18(21,22)13-1-2-15(26-11-13)28-4-6-29(7-5-28)17(31)32-8-3-12-9-14(19(23,24)25)16(30)27-10-12/h1-2,9-11H,3-8H2,(H,27,30).
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 464.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 167442787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).