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

C23H24F3N5O4 — CID 24750876

IUPACethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(OC)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O4/c1-3-35-21(32)18-12-16(13-27)20(29-19(18)23(24,25)26)30-8-10-31(11-9-30)22(33)28-14-15-4-6-17(34-2)7-5-15/h4-7,12H,3,8-11,14H2,1-2H3,(H,28,33)
InChIKeyMRCQHCKRPMELNP-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.19
Rot. Bonds6

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

ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24750876) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24750876
Molecular FormulaC23H24F3N5O4
Molecular Weight491.47 g/mol
Exact Mass491.18
IUPAC Nameethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(OC)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O4/c1-3-35-21(32)18-12-16(13-27)20(29-19(18)23(24,25)26)30-8-10-31(11-9-30)22(33)28-14-15-4-6-17(34-2)7-5-15/h4-7,12H,3,8-11,14H2,1-2H3,(H,28,33)
InChIKeyMRCQHCKRPMELNP-UHFFFAOYSA-N
XLogP3.19
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-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-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
CID 11684912
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
Ethyl 6-(4-{[(2-chlorobenzyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 24752271
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
Ethyl 5-cyano-6-(4-{[(3-methoxyphenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752422

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24750876) is ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(OC)cc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is MRCQHCKRPMELNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4/c1-3-35-21(32)18-12-16(13-27)20(29-19(18)23(24,25)26)30-8-10-31(11-9-30)22(33)28-14-15-4-6-17(34-2)7-5-15/h4-7,12H,3,8-11,14H2,1-2H3,(H,28,33).
What are the key properties of ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 491.47 g/mol, XLogP of 3.19, 6 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-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24750876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).