ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid

C55H52Cl2F9N11O8 — CID 87609828

IUPACethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3nc(C(F)(F)F)c(C(=O)OCC)cc3C#N)CC2)c1.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C27H30F3N5O3.C21H18Cl2F3N5O3.C7H4F3NO2/c1-6-38-24(36)21-15-19(16-31)23(32-22(21)27(28,29)30)34-10-12-35(13-11-34)25(37)33-26(4,5)20-9-7-8-18(14-20)17(2)3;1-2-34-19(32)14-9-12(11-27)18(29-17(14)21(24,25)26)30-5-7-31(8-6-30)20(33)28-13-3-4-15(22)16(23)10-13;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h7-9,14-15H,2,6,10-13H2,1,3-5H3,(H,33,37);3-4,9-10H,2,5-8H2,1H3,(H,28,33);1-3H,(H,12,13)
InChIKeyVDBRIZNMGOVWPO-UHFFFAOYSA-N
MW1236.98 g/mol
LogP11.56
Rot. Bonds11

About ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid

ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87609828) has the molecular formula C55H52Cl2F9N11O8 and a molecular weight of 1236.98 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID87609828
Molecular FormulaC55H52Cl2F9N11O8
Molecular Weight1236.98 g/mol
Exact Mass1235.32
IUPAC Nameethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3nc(C(F)(F)F)c(C(=O)OCC)cc3C#N)CC2)c1.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C27H30F3N5O3.C21H18Cl2F3N5O3.C7H4F3NO2/c1-6-38-24(36)21-15-19(16-31)23(32-22(21)27(28,29)30)34-10-12-35(13-11-34)25(37)33-26(4,5)20-9-7-8-18(14-20)17(2)3;1-2-34-19(32)14-9-12(11-27)18(29-17(14)21(24,25)26)30-5-7-31(8-6-30)20(33)28-13-3-4-15(22)16(23)10-13;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h7-9,14-15H,2,6,10-13H2,1,3-5H3,(H,33,37);3-4,9-10H,2,5-8H2,1H3,(H,28,33);1-3H,(H,12,13)
InChIKeyVDBRIZNMGOVWPO-UHFFFAOYSA-N
XLogP11.56
TPSA247.31 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.98
LogP ≤ 511.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;1-ethyl-3,5-bis(trifluoromethyl)benzene;4-iodo-N-methyl-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;methanamine;N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;N-methyl-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;1-methylpiperazine;(2-methyl-3-pyridinyl)boronic acid;molecular iodine;iodide
CID 157538180
Ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 159814175
3-[4-[3-Cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate
CID 173118979
3-[4-[3-Cyano-5-ethoxycarbonyl-6-(trifluoromethyl)pyridin-2-yl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 161852346
Ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride
CID 167585731

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87609828) is ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3nc(C(F)(F)F)c(C(=O)OCC)cc3C#N)CC2)c1.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is VDBRIZNMGOVWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3.C21H18Cl2F3N5O3.C7H4F3NO2/c1-6-38-24(36)21-15-19(16-31)23(32-22(21)27(28,29)30)34-10-12-35(13-11-34)25(37)33-26(4,5)20-9-7-8-18(14-20)17(2)3;1-2-34-19(32)14-9-12(11-27)18(29-17(14)21(24,25)26)30-5-7-31(8-6-30)20(33)28-13-3-4-15(22)16(23)10-13;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h7-9,14-15H,2,6,10-13H2,1,3-5H3,(H,33,37);3-4,9-10H,2,5-8H2,1H3,(H,28,33);1-3H,(H,12,13).
What are the key properties of ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 1236.98 g/mol, XLogP of 11.56, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87609828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).