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

C29H25F6N7O7 — CID 159997996

IUPACethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)nc1C(F)(F)F.O=C(OC(F)(F)F)c1cccnc1
InChIInChI=1S/C22H21F3N6O5.C7H4F3NO2/c1-3-36-20(32)15-11-14(12-26)19(28-18(15)22(23,24)25)29-7-9-30(10-8-29)21(33)27-16-5-4-6-17(13(16)2)31(34)35;8-7(9,10)13-6(12)5-2-1-3-11-4-5/h4-6,11H,3,7-10H2,1-2H3,(H,27,33);1-4H
InChIKeyOHUGOWODIBYOEU-UHFFFAOYSA-N
MW697.55 g/mol
LogP5.48
Rot. Bonds6

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

ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate (PubChem CID 159997996) has the molecular formula C29H25F6N7O7 and a molecular weight of 697.55 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate
PubChem CID159997996
Molecular FormulaC29H25F6N7O7
Molecular Weight697.55 g/mol
Exact Mass697.17
IUPAC Nameethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)nc1C(F)(F)F.O=C(OC(F)(F)F)c1cccnc1
InChIInChI=1S/C22H21F3N6O5.C7H4F3NO2/c1-3-36-20(32)15-11-14(12-26)19(28-18(15)22(23,24)25)29-7-9-30(10-8-29)21(33)27-16-5-4-6-17(13(16)2)31(34)35;8-7(9,10)13-6(12)5-2-1-3-11-4-5/h4-6,11H,3,7-10H2,1-2H3,(H,27,33);1-4H
InChIKeyOHUGOWODIBYOEU-UHFFFAOYSA-N
XLogP5.48
TPSA180.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;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 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate (CID 159997996) is ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)nc1C(F)(F)F.O=C(OC(F)(F)F)c1cccnc1.
What is the InChIKey of ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate?
The InChIKey is OHUGOWODIBYOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O5.C7H4F3NO2/c1-3-36-20(32)15-11-14(12-26)19(28-18(15)22(23,24)25)29-7-9-30(10-8-29)21(33)27-16-5-4-6-17(13(16)2)31(34)35;8-7(9,10)13-6(12)5-2-1-3-11-4-5/h4-6,11H,3,7-10H2,1-2H3,(H,27,33);1-4H.
What are the key properties of ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate has a molecular weight of 697.55 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;trifluoromethyl pyridine-3-carboxylate is sourced from PubChem (CID 159997996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).