ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C44H57ClF3N9O6 — CID 159814175

IUPACethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCCCCCCCNC(=O)N1CCN(c2nc(C(F)(F)F)c(C(=O)OCC)cc2C#N)CC1.CCOC(=O)c1cnc(N2CCN(C(=O)NCCc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C23H32F3N5O3.C21H25ClN4O3/c1-3-5-6-7-8-9-10-28-22(33)31-13-11-30(12-14-31)20-17(16-27)15-18(21(32)34-4-2)19(29-20)23(24,25)26;1-2-29-20(27)17-14-18(22)19(24-15-17)25-10-12-26(13-11-25)21(28)23-9-8-16-6-4-3-5-7-16/h15H,3-14H2,1-2H3,(H,28,33);3-7,14-15H,2,8-13H2,1H3,(H,23,28)
InChIKeyNLKBGMCOOWZNJZ-UHFFFAOYSA-N
MW900.44 g/mol
LogP7.33
Rot. Bonds16

About ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 159814175) has the molecular formula C44H57ClF3N9O6 and a molecular weight of 900.44 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID159814175
Molecular FormulaC44H57ClF3N9O6
Molecular Weight900.44 g/mol
Exact Mass899.41
IUPAC Nameethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCCCCCCCNC(=O)N1CCN(c2nc(C(F)(F)F)c(C(=O)OCC)cc2C#N)CC1.CCOC(=O)c1cnc(N2CCN(C(=O)NCCc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C23H32F3N5O3.C21H25ClN4O3/c1-3-5-6-7-8-9-10-28-22(33)31-13-11-30(12-14-31)20-17(16-27)15-18(21(32)34-4-2)19(29-20)23(24,25)26;1-2-29-20(27)17-14-18(22)19(24-15-17)25-10-12-26(13-11-25)21(28)23-9-8-16-6-4-3-5-7-16/h15H,3-14H2,1-2H3,(H,28,33);3-7,14-15H,2,8-13H2,1H3,(H,23,28)
InChIKeyNLKBGMCOOWZNJZ-UHFFFAOYSA-N
XLogP7.33
TPSA173.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.44
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

Ethyl 6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 2746550
Ethyl 5-chloro-6-[4-({[1-(3-isopropenylphenyl)-1methylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24750561
Ethyl 5-cyano-6-(4-{[(2-phenylethyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24751297
Ethyl 5-chloro-6-(4-{[(2-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751577
Ethyl 5-chloro-6-(4-{[(4-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751710
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
ethyl 5-chloro-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24751996
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998
Ethyl 5-cyano-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]-2-(trifluoro-methyl)nicotinate
CID 24752131
Ethyl 6-(4-{[(2-chlorobenzyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 24752271
Ethyl 5-cyano-6-(4-{[(3,4-dichlorobenzyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752421
Ethyl 6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoromethyl)nicotinate
CID 24752557

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 159814175) is ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCCCCCCCNC(=O)N1CCN(c2nc(C(F)(F)F)c(C(=O)OCC)cc2C#N)CC1.CCOC(=O)c1cnc(N2CCN(C(=O)NCCc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is NLKBGMCOOWZNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N5O3.C21H25ClN4O3/c1-3-5-6-7-8-9-10-28-22(33)31-13-11-30(12-14-31)20-17(16-27)15-18(21(32)34-4-2)19(29-20)23(24,25)26;1-2-29-20(27)17-14-18(22)19(24-15-17)25-10-12-26(13-11-25)21(28)23-9-8-16-6-4-3-5-7-16/h15H,3-14H2,1-2H3,(H,28,33);3-7,14-15H,2,8-13H2,1H3,(H,23,28).
What are the key properties of ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 900.44 g/mol, XLogP of 7.33, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 159814175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).