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

C22H21ClF3N5O3 — CID 24752271

IUPACethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3Cl)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H21ClF3N5O3/c1-2-34-20(32)16-11-15(12-27)19(29-18(16)22(24,25)26)30-7-9-31(10-8-30)21(33)28-13-14-5-3-4-6-17(14)23/h3-6,11H,2,7-10,13H2,1H3,(H,28,33)
InChIKeySLUYNMKLMRPFDB-UHFFFAOYSA-N
MW495.89 g/mol
LogP3.83
Rot. Bonds5

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

ethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24752271) has the molecular formula C22H21ClF3N5O3 and a molecular weight of 495.89 g/mol. Its IUPAC name is ethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24752271
Molecular FormulaC22H21ClF3N5O3
Molecular Weight495.89 g/mol
Exact Mass495.13
IUPAC Nameethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3Cl)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H21ClF3N5O3/c1-2-34-20(32)16-11-15(12-27)19(29-18(16)22(24,25)26)30-7-9-31(10-8-30)21(33)28-13-14-5-3-4-6-17(14)23/h3-6,11H,2,7-10,13H2,1H3,(H,28,33)
InChIKeySLUYNMKLMRPFDB-UHFFFAOYSA-N
XLogP3.83
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24752271) is ethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3Cl)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is SLUYNMKLMRPFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O3/c1-2-34-20(32)16-11-15(12-27)19(29-18(16)22(24,25)26)30-7-9-31(10-8-30)21(33)28-13-14-5-3-4-6-17(14)23/h3-6,11H,2,7-10,13H2,1H3,(H,28,33).
What are the key properties of ethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 495.89 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24752271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).