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

C22H22F3N5O3 — CID 24752561

IUPACethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O3/c1-2-33-20(31)17-12-16(13-26)19(28-18(17)22(23,24)25)29-8-10-30(11-9-29)21(32)27-14-15-6-4-3-5-7-15/h3-7,12H,2,8-11,14H2,1H3,(H,27,32)
InChIKeyUBNMIXBWDQYWMR-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.18
Rot. Bonds5

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

ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24752561) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24752561
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Nameethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O3/c1-2-33-20(31)17-12-16(13-26)19(28-18(17)22(23,24)25)29-8-10-30(11-9-29)21(32)27-14-15-6-4-3-5-7-15/h3-7,12H,2,8-11,14H2,1H3,(H,27,32)
InChIKeyUBNMIXBWDQYWMR-UHFFFAOYSA-N
XLogP3.18
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24752561) is ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is UBNMIXBWDQYWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-2-33-20(31)17-12-16(13-26)19(28-18(17)22(23,24)25)29-8-10-30(11-9-29)21(32)27-14-15-6-4-3-5-7-15/h3-7,12H,2,8-11,14H2,1H3,(H,27,32).
What are the key properties of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 461.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24752561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).