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

C21H19ClF3N5O3 — CID 24752557

IUPACethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H19ClF3N5O3/c1-2-33-19(31)16-10-13(12-26)18(28-17(16)21(23,24)25)29-6-8-30(9-7-29)20(32)27-15-5-3-4-14(22)11-15/h3-5,10-11H,2,6-9H2,1H3,(H,27,32)
InChIKeyHCUDBABJGIRGNP-UHFFFAOYSA-N
MW481.86 g/mol
LogP4.16
Rot. Bonds4

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

ethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24752557) has the molecular formula C21H19ClF3N5O3 and a molecular weight of 481.86 g/mol. Its IUPAC name is ethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24752557
Molecular FormulaC21H19ClF3N5O3
Molecular Weight481.86 g/mol
Exact Mass481.11
IUPAC Nameethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H19ClF3N5O3/c1-2-33-19(31)16-10-13(12-26)18(28-17(16)21(23,24)25)29-6-8-30(9-7-29)20(32)27-15-5-3-4-14(22)11-15/h3-5,10-11H,2,6-9H2,1H3,(H,27,32)
InChIKeyHCUDBABJGIRGNP-UHFFFAOYSA-N
XLogP4.16
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[4-[(3-chlorophenyl)carbamoyl]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-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-cyano-6-{4-[(2-naphthylamino)carbonyl]piperazin-1-yl}-2-(trifluoromethyl)nicotinate
CID 24750557
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 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-cyanonicotinate
CID 24751574
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24752557) is ethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is HCUDBABJGIRGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3/c1-2-33-19(31)16-10-13(12-26)18(28-17(16)21(23,24)25)29-6-8-30(9-7-29)20(32)27-15-5-3-4-14(22)11-15/h3-5,10-11H,2,6-9H2,1H3,(H,27,32).
What are the key properties of ethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 481.86 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24752557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).