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

C23H24F3N5O3 — CID 24752270

IUPACethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3C)CC2)nc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O3/c1-3-34-21(32)18-12-17(13-27)20(29-19(18)23(24,25)26)30-8-10-31(11-9-30)22(33)28-14-16-7-5-4-6-15(16)2/h4-7,12H,3,8-11,14H2,1-2H3,(H,28,33)
InChIKeyFGMQIXGZHKFMRQ-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.49
Rot. Bonds5

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

ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24752270) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24752270
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Nameethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3C)CC2)nc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O3/c1-3-34-21(32)18-12-17(13-27)20(29-19(18)23(24,25)26)30-8-10-31(11-9-30)22(33)28-14-16-7-5-4-6-15(16)2/h4-7,12H,3,8-11,14H2,1-2H3,(H,28,33)
InChIKeyFGMQIXGZHKFMRQ-UHFFFAOYSA-N
XLogP3.49
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24752270) is ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3C)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is FGMQIXGZHKFMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-3-34-21(32)18-12-17(13-27)20(29-19(18)23(24,25)26)30-8-10-31(11-9-30)22(33)28-14-16-7-5-4-6-15(16)2/h4-7,12H,3,8-11,14H2,1-2H3,(H,28,33).
What are the key properties of ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 475.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24752270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).