ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid

C51H48F9N11O9 — CID 87607638

IUPACethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3)CC2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3OC)CC2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O4.C22H22F3N5O3.C7H4F3NO2/c1-3-34-20(31)15-12-14(13-26)19(28-18(15)22(23,24)25)29-8-10-30(11-9-29)21(32)27-16-6-4-5-7-17(16)33-2;1-2-33-20(31)17-12-16(13-26)19(28-18(17)22(23,24)25)29-8-10-30(11-9-29)21(32)27-14-15-6-4-3-5-7-15;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h4-7,12H,3,8-11H2,1-2H3,(H,27,32);3-7,12H,2,8-11,14H2,1H3,(H,27,32);1-3H,(H,12,13)
InChIKeyQBHLKNUSPZFMLP-UHFFFAOYSA-N
MW1129.99 g/mol
LogP8.49
Rot. Bonds11

About ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid

ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87607638) has the molecular formula C51H48F9N11O9 and a molecular weight of 1129.99 g/mol. Its IUPAC name is ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID87607638
Molecular FormulaC51H48F9N11O9
Molecular Weight1129.99 g/mol
Exact Mass1129.35
IUPAC Nameethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3)CC2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3OC)CC2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O4.C22H22F3N5O3.C7H4F3NO2/c1-3-34-20(31)15-12-14(13-26)19(28-18(15)22(23,24)25)29-8-10-30(11-9-29)21(32)27-16-6-4-5-7-17(16)33-2;1-2-33-20(31)17-12-16(13-26)19(28-18(17)22(23,24)25)29-8-10-30(11-9-29)21(32)27-14-15-6-4-3-5-7-15;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h4-7,12H,3,8-11H2,1-2H3,(H,27,32);3-7,12H,2,8-11,14H2,1H3,(H,27,32);1-3H,(H,12,13)
InChIKeyQBHLKNUSPZFMLP-UHFFFAOYSA-N
XLogP8.49
TPSA256.54 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.99
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87607638) is ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3)CC2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3OC)CC2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F.
What is the InChIKey of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is QBHLKNUSPZFMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4.C22H22F3N5O3.C7H4F3NO2/c1-3-34-20(31)15-12-14(13-26)19(28-18(15)22(23,24)25)29-8-10-30(11-9-29)21(32)27-16-6-4-5-7-17(16)33-2;1-2-33-20(31)17-12-16(13-26)19(28-18(17)22(23,24)25)29-8-10-30(11-9-29)21(32)27-14-15-6-4-3-5-7-15;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h4-7,12H,3,8-11H2,1-2H3,(H,27,32);3-7,12H,2,8-11,14H2,1H3,(H,27,32);1-3H,(H,12,13).
What are the key properties of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 1129.99 g/mol, XLogP of 8.49, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87607638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).