ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid

C30H26ClF6N5O7S — CID 87609548

IUPACethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O5S.C7H4F3NO2/c1-2-36-22(33)17-11-16(12-28)20(29-19(17)23(25,26)27)31-9-7-14(8-10-31)21(32)30-37(34,35)13-15-5-3-4-6-18(15)24;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h3-6,11,14H,2,7-10,13H2,1H3,(H,30,32);1-3H,(H,12,13)
InChIKeyXXSIXGRZNDAUFR-UHFFFAOYSA-N
MW750.07 g/mol
LogP5.46
Rot. Bonds8

About ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid

ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87609548) has the molecular formula C30H26ClF6N5O7S and a molecular weight of 750.07 g/mol. Its IUPAC name is ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID87609548
Molecular FormulaC30H26ClF6N5O7S
Molecular Weight750.07 g/mol
Exact Mass749.11
IUPAC Nameethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O5S.C7H4F3NO2/c1-2-36-22(33)17-11-16(12-28)20(29-19(17)23(25,26)27)31-9-7-14(8-10-31)21(32)30-37(34,35)13-15-5-3-4-6-18(15)24;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h3-6,11,14H,2,7-10,13H2,1H3,(H,30,32);1-3H,(H,12,13)
InChIKeyXXSIXGRZNDAUFR-UHFFFAOYSA-N
XLogP5.46
TPSA179.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.07
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87609548) is ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F.
What is the InChIKey of ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is XXSIXGRZNDAUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O5S.C7H4F3NO2/c1-2-36-22(33)17-11-16(12-28)20(29-19(17)23(25,26)27)31-9-7-14(8-10-31)21(32)30-37(34,35)13-15-5-3-4-6-18(15)24;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h3-6,11,14H,2,7-10,13H2,1H3,(H,30,32);1-3H,(H,12,13).
What are the key properties of ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 750.07 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87609548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).