4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid

C28H33F2N3O4 — CID 170355523

IUPAC4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid
SMILESCN(C(=O)N1CCC(CC(=O)N(c2ccc(F)cc2)C2CCCCC2)(C(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H33F2N3O4/c1-31(22-11-7-20(29)8-12-22)27(37)32-17-15-28(16-18-32,26(35)36)19-25(34)33(23-5-3-2-4-6-23)24-13-9-21(30)10-14-24/h7-14,23H,2-6,15-19H2,1H3,(H,35,36)
InChIKeyQVSJNNVAMCDLLW-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.44
Rot. Bonds6

About 4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid

4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 170355523) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID170355523
Molecular FormulaC28H33F2N3O4
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid
SMILESCN(C(=O)N1CCC(CC(=O)N(c2ccc(F)cc2)C2CCCCC2)(C(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H33F2N3O4/c1-31(22-11-7-20(29)8-12-22)27(37)32-17-15-28(16-18-32,26(35)36)19-25(34)33(23-5-3-2-4-6-23)24-13-9-21(30)10-14-24/h7-14,23H,2-6,15-19H2,1H3,(H,35,36)
InChIKeyQVSJNNVAMCDLLW-UHFFFAOYSA-N
XLogP5.44
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid (CID 170355523) is 4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid is CN(C(=O)N1CCC(CC(=O)N(c2ccc(F)cc2)C2CCCCC2)(C(=O)O)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is QVSJNNVAMCDLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-31(22-11-7-20(29)8-12-22)27(37)32-17-15-28(16-18-32,26(35)36)19-25(34)33(23-5-3-2-4-6-23)24-13-9-21(30)10-14-24/h7-14,23H,2-6,15-19H2,1H3,(H,35,36).
What are the key properties of 4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid?
4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 513.59 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170355523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).