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

C22H22F3N5O4 — CID 24752422

IUPACethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(OC)c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O4/c1-3-34-20(31)17-11-14(13-26)19(28-18(17)22(23,24)25)29-7-9-30(10-8-29)21(32)27-15-5-4-6-16(12-15)33-2/h4-6,11-12H,3,7-10H2,1-2H3,(H,27,32)
InChIKeySMZLUTVVEPDWRP-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.51
Rot. Bonds5

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

ethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24752422) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24752422
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Nameethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(OC)c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O4/c1-3-34-20(31)17-11-14(13-26)19(28-18(17)22(23,24)25)29-7-9-30(10-8-29)21(32)27-15-5-4-6-16(12-15)33-2/h4-6,11-12H,3,7-10H2,1-2H3,(H,27,32)
InChIKeySMZLUTVVEPDWRP-UHFFFAOYSA-N
XLogP3.51
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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 5-cyano-6-[4-({[1-(3-isopropenylphenyl)-1-methylethyl]amino}carbonyl)-piperazin-1-yl]-2-(trifluoromethyl)nicotinate
CID 24750874
Ethyl 5-cyano-6-(4-{[(4-methoxybenzyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24750876
Ethyl 5-cyano-6-(4-{[(2-phenylethyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24751297
Ethyl 5-chloro-6-(4-{[(3-methoxyphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751711
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
Ethyl 5-cyano-6-(4-{[(3-methylbenzyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752419
Ethyl 5-cyano-6-(4-{[(4-methylbenzyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752420

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24752422) is ethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(OC)c3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is SMZLUTVVEPDWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c1-3-34-20(31)17-11-14(13-26)19(28-18(17)22(23,24)25)29-7-9-30(10-8-29)21(32)27-15-5-4-6-16(12-15)33-2/h4-6,11-12H,3,7-10H2,1-2H3,(H,27,32).
What are the key properties of ethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 477.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24752422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).