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

C49H45F6N11O8 — CID 160898510

IUPACethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3-c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C27H24F3N5O3.C22H21F3N6O5/c1-2-38-25(36)21-16-19(17-31)24(33-23(21)27(28,29)30)34-12-14-35(15-13-34)26(37)32-22-11-7-6-10-20(22)18-8-4-3-5-9-18;1-3-36-20(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/h3-11,16H,2,12-15H2,1H3,(H,32,37);4-6,11H,3,7-10H2,1-2H3,(H,27,33)
InChIKeySPEQFNNVZGCQFW-UHFFFAOYSA-N
MW1029.96 g/mol
LogP8.89
Rot. Bonds10

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

ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 160898510) has the molecular formula C49H45F6N11O8 and a molecular weight of 1029.96 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(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;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID160898510
Molecular FormulaC49H45F6N11O8
Molecular Weight1029.96 g/mol
Exact Mass1029.34
IUPAC Nameethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3-c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C27H24F3N5O3.C22H21F3N6O5/c1-2-38-25(36)21-16-19(17-31)24(33-23(21)27(28,29)30)34-12-14-35(15-13-34)26(37)32-22-11-7-6-10-20(22)18-8-4-3-5-9-18;1-3-36-20(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/h3-11,16H,2,12-15H2,1H3,(H,32,37);4-6,11H,3,7-10H2,1-2H3,(H,27,33)
InChIKeySPEQFNNVZGCQFW-UHFFFAOYSA-N
XLogP8.89
TPSA240.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.96
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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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;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(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;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 160898510) is ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(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;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(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;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3-c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is SPEQFNNVZGCQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3.C22H21F3N6O5/c1-2-38-25(36)21-16-19(17-31)24(33-23(21)27(28,29)30)34-12-14-35(15-13-34)26(37)32-22-11-7-6-10-20(22)18-8-4-3-5-9-18;1-3-36-20(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/h3-11,16H,2,12-15H2,1H3,(H,32,37);4-6,11H,3,7-10H2,1-2H3,(H,27,33).
What are the key properties of ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 1029.96 g/mol, XLogP of 8.89, 10 rotatable bonds, 2 hydrogen bond donors, and 14 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;ethyl 5-cyano-6-[4-[(2-phenylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 160898510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).