sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide

C39H39Cl4F6N6NaO7 — CID 157059480

IUPACsodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1.[Na+].[OH-]
InChIInChI=1S/C20H20Cl2F3N3O3.C19H18Cl2F3N3O3.Na.H2O/c1-12-16(22)17(20(23,24)25)26-28(12)11-15(29)27-9-7-19(8-10-27,18(30)31-2)13-3-5-14(21)6-4-13;1-11-15(21)16(19(22,23)24)25-27(11)10-14(28)26-8-6-18(7-9-26,17(29)30)12-2-4-13(20)5-3-12;;/h3-6H,7-11H2,1-2H3;2-5H,6-10H2,1H3,(H,29,30);;1H2/q;;+1;/p-1
InChIKeyABDSDONWVALPLG-UHFFFAOYSA-M
MW982.57 g/mol
LogP5.24
Rot. Bonds8

About sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide

sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide (PubChem CID 157059480) has the molecular formula C39H39Cl4F6N6NaO7 and a molecular weight of 982.57 g/mol. Its IUPAC name is sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide
PubChem CID157059480
Molecular FormulaC39H39Cl4F6N6NaO7
Molecular Weight982.57 g/mol
Exact Mass980.14
IUPAC Namesodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1.[Na+].[OH-]
InChIInChI=1S/C20H20Cl2F3N3O3.C19H18Cl2F3N3O3.Na.H2O/c1-12-16(22)17(20(23,24)25)26-28(12)11-15(29)27-9-7-19(8-10-27,18(30)31-2)13-3-5-14(21)6-4-13;1-11-15(21)16(19(22,23)24)25-27(11)10-14(28)26-8-6-18(7-9-26,17(29)30)12-2-4-13(20)5-3-12;;/h3-6H,7-11H2,1-2H3;2-5H,6-10H2,1H3,(H,29,30);;1H2/q;;+1;/p-1
InChIKeyABDSDONWVALPLG-UHFFFAOYSA-M
XLogP5.24
TPSA169.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide?
The IUPAC name of sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide (CID 157059480) is sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide.
What is the SMILES notation for sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide?
The canonical SMILES for sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide is COC(=O)C1(c2ccc(Cl)cc2)CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1.[Na+].[OH-].
What is the InChIKey of sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide?
The InChIKey is ABDSDONWVALPLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20Cl2F3N3O3.C19H18Cl2F3N3O3.Na.H2O/c1-12-16(22)17(20(23,24)25)26-28(12)11-15(29)27-9-7-19(8-10-27,18(30)31-2)13-3-5-14(21)6-4-13;1-11-15(21)16(19(22,23)24)25-27(11)10-14(28)26-8-6-18(7-9-26,17(29)30)12-2-4-13(20)5-3-12;;/h3-6H,7-11H2,1-2H3;2-5H,6-10H2,1H3,(H,29,30);;1H2/q;;+1;/p-1.
What are the key properties of sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide?
sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide has a molecular weight of 982.57 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;methyl 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylate;hydroxide is sourced from PubChem (CID 157059480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).