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

C21H18ClF3N4O3 — CID 2746545

IUPACethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H18ClF3N4O3/c1-2-32-20(31)16-11-14(12-26)18(27-17(16)21(23,24)25)28-7-9-29(10-8-28)19(30)13-3-5-15(22)6-4-13/h3-6,11H,2,7-10H2,1H3
InChIKeyKPLNYUZFFLYVGL-UHFFFAOYSA-N
MW466.85 g/mol
LogP3.76
Rot. Bonds4

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

ethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2746545) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is ethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2746545
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC Nameethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H18ClF3N4O3/c1-2-32-20(31)16-11-14(12-26)18(27-17(16)21(23,24)25)28-7-9-29(10-8-28)19(30)13-3-5-15(22)6-4-13/h3-6,11H,2,7-10H2,1H3
InChIKeyKPLNYUZFFLYVGL-UHFFFAOYSA-N
XLogP3.76
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746549
Ethyl 6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 2746550
Ethyl 6-[4-({[(2-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)nicotinate
CID 11497605
Ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
CID 11684912
Ethyl 6-[4-({[(4-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)nicotinate
CID 11699570
Ethyl 5-cyano-6-(4-{[(3,4-dichlorophenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24750723
Ethyl 5-cyano-6-[4-({[1-(3-isopropenylphenyl)-1-methylethyl]amino}carbonyl)-piperazin-1-yl]-2-(trifluoromethyl)nicotinate
CID 24750874
Ethyl 5-cyano-6-(4-{[(2-phenylethyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24751297
Ethyl 5-cyano-6-(4-{[(2-isopropylphenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752128
Ethyl 5-cyano-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752130
Ethyl 5-cyano-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]-2-(trifluoro-methyl)nicotinate
CID 24752131
Ethyl 5-cyano-6-(4-{[(2-methylbenzyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752270

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 2746545) is ethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is KPLNYUZFFLYVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-2-32-20(31)16-11-14(12-26)18(27-17(16)21(23,24)25)28-7-9-29(10-8-28)19(30)13-3-5-15(22)6-4-13/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 466.85 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(4-chlorobenzoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2746545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).