ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C22H19F6N5O3 — CID 2746551

IUPACethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H19F6N5O3/c1-2-36-19(34)16-10-13(12-29)18(31-17(16)22(26,27)28)32-6-8-33(9-7-32)20(35)30-15-5-3-4-14(11-15)21(23,24)25/h3-5,10-11H,2,6-9H2,1H3,(H,30,35)
InChIKeyMQXWLZGBTOVAGC-UHFFFAOYSA-N
MW515.41 g/mol
LogP4.52
Rot. Bonds4

About ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 2746551) has the molecular formula C22H19F6N5O3 and a molecular weight of 515.41 g/mol. Its IUPAC name is ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID2746551
Molecular FormulaC22H19F6N5O3
Molecular Weight515.41 g/mol
Exact Mass515.14
IUPAC Nameethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H19F6N5O3/c1-2-36-19(34)16-10-13(12-29)18(31-17(16)22(26,27)28)32-6-8-33(9-7-32)20(35)30-15-5-3-4-14(11-15)21(23,24)25/h3-5,10-11H,2,6-9H2,1H3,(H,30,35)
InChIKeyMQXWLZGBTOVAGC-UHFFFAOYSA-N
XLogP4.52
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 2746551) is ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is MQXWLZGBTOVAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N5O3/c1-2-36-19(34)16-10-13(12-29)18(31-17(16)22(26,27)28)32-6-8-33(9-7-32)20(35)30-15-5-3-4-14(11-15)21(23,24)25/h3-5,10-11H,2,6-9H2,1H3,(H,30,35).
What are the key properties of ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 515.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 2746551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).