4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid

C29H36FN3O4 — CID 170355389

IUPAC4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCCN(C(=O)N1CCC(CC(=O)N(c2ccccc2)C2CCCCC2)(C(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H36FN3O4/c1-2-32(23-15-13-22(30)14-16-23)28(37)31-19-17-29(18-20-31,27(35)36)21-26(34)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3,5-6,9-10,13-16,25H,2,4,7-8,11-12,17-21H2,1H3,(H,35,36)
InChIKeyRXHAORXLVPYSOL-UHFFFAOYSA-N
MW509.62 g/mol
LogP5.69
Rot. Bonds7

About 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid

4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 170355389) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID170355389
Molecular FormulaC29H36FN3O4
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCCN(C(=O)N1CCC(CC(=O)N(c2ccccc2)C2CCCCC2)(C(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H36FN3O4/c1-2-32(23-15-13-22(30)14-16-23)28(37)31-19-17-29(18-20-31,27(35)36)21-26(34)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3,5-6,9-10,13-16,25H,2,4,7-8,11-12,17-21H2,1H3,(H,35,36)
InChIKeyRXHAORXLVPYSOL-UHFFFAOYSA-N
XLogP5.69
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid
CID 170355523
4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide
CID 170414295
4-acetyl-4-[2-(N-cyclopentylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide
CID 170414297
1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 170414129
1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 170355410
N-ethyl-N-phenylpiperidine-1-carboxamide
CID 108987918
4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid
CID 175966846
1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 170355545
1-[1-[ethyl(phenyl)carbamoyl]piperidin-4-yl]cyclopropane-1-carboxylic acid
CID 166279360
4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid
CID 170414125
1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 170355438
1-[ethyl-(4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782434

Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid (CID 170355389) is 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid is CCN(C(=O)N1CCC(CC(=O)N(c2ccccc2)C2CCCCC2)(C(=O)O)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is RXHAORXLVPYSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-2-32(23-15-13-22(30)14-16-23)28(37)31-19-17-29(18-20-31,27(35)36)21-26(34)33(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3,5-6,9-10,13-16,25H,2,4,7-8,11-12,17-21H2,1H3,(H,35,36).
What are the key properties of 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid?
4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 509.62 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170355389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).