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

C24H26F3N5O3 — CID 24752128

IUPACethyl 5-cyano-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)nc1C(F)(F)F
InChIInChI=1S/C24H26F3N5O3/c1-4-35-22(33)18-13-16(14-28)21(30-20(18)24(25,26)27)31-9-11-32(12-10-31)23(34)29-19-8-6-5-7-17(19)15(2)3/h5-8,13,15H,4,9-12H2,1-3H3,(H,29,34)
InChIKeyPRUYIIUOFVUTNB-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.63
Rot. Bonds5

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

ethyl 5-cyano-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24752128) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24752128
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Nameethyl 5-cyano-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)nc1C(F)(F)F
InChIInChI=1S/C24H26F3N5O3/c1-4-35-22(33)18-13-16(14-28)21(30-20(18)24(25,26)27)31-9-11-32(12-10-31)23(34)29-19-8-6-5-7-17(19)15(2)3/h5-8,13,15H,4,9-12H2,1-3H3,(H,29,34)
InChIKeyPRUYIIUOFVUTNB-UHFFFAOYSA-N
XLogP4.63
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.63
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-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24752128) is ethyl 5-cyano-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is PRUYIIUOFVUTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-4-35-22(33)18-13-16(14-28)21(30-20(18)24(25,26)27)31-9-11-32(12-10-31)23(34)29-19-8-6-5-7-17(19)15(2)3/h5-8,13,15H,4,9-12H2,1-3H3,(H,29,34).
What are the key properties of ethyl 5-cyano-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 489.50 g/mol, XLogP of 4.63, 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-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24752128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).