ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate

C19H17ClF3N5O3 — CID 1473894

IUPACethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)[nH]c1=O
InChIInChI=1S/C19H17ClF3N5O3/c1-2-31-18(30)13-7-11(9-24)15(26-17(13)29)27-3-5-28(6-4-27)16-14(20)8-12(10-25-16)19(21,22)23/h7-8,10H,2-6H2,1H3,(H,26,29)
InChIKeyVROSCQFBYBGOKH-UHFFFAOYSA-N
MW455.82 g/mol
LogP2.82
Rot. Bonds4

About ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate

ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 1473894) has the molecular formula C19H17ClF3N5O3 and a molecular weight of 455.82 g/mol. Its IUPAC name is ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate
PubChem CID1473894
Molecular FormulaC19H17ClF3N5O3
Molecular Weight455.82 g/mol
Exact Mass455.10
IUPAC Nameethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)[nH]c1=O
InChIInChI=1S/C19H17ClF3N5O3/c1-2-31-18(30)13-7-11(9-24)15(26-17(13)29)27-3-5-28(6-4-27)16-14(20)8-12(10-25-16)19(21,22)23/h7-8,10H,2-6H2,1H3,(H,26,29)
InChIKeyVROSCQFBYBGOKH-UHFFFAOYSA-N
XLogP2.82
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate (CID 1473894) is ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)[nH]c1=O.
What is the InChIKey of ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is VROSCQFBYBGOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O3/c1-2-31-18(30)13-7-11(9-24)15(26-17(13)29)27-3-5-28(6-4-27)16-14(20)8-12(10-25-16)19(21,22)23/h7-8,10H,2-6H2,1H3,(H,26,29).
What are the key properties of ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate?
ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 455.82 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-cyano-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 1473894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).