3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid

C28H29ClFN3O4 — CID 66724525

IUPAC3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
SMILESCC(=O)NCCc1ccc(F)cc1-c1ccc(C2CN(C(=O)O)CCC2c2ccn(C)c(=O)c2)c(Cl)c1
InChIInChI=1S/C28H29ClFN3O4/c1-17(34)31-10-7-18-3-5-21(30)15-24(18)19-4-6-23(26(29)13-19)25-16-33(28(36)37)12-9-22(25)20-8-11-32(2)27(35)14-20/h3-6,8,11,13-15,22,25H,7,9-10,12,16H2,1-2H3,(H,31,34)(H,36,37)
InChIKeyYVCNXTPCLGMAOW-UHFFFAOYSA-N
MW526.01 g/mol
LogP4.77
Rot. Bonds6

About 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid

3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid (PubChem CID 66724525) has the molecular formula C28H29ClFN3O4 and a molecular weight of 526.01 g/mol. Its IUPAC name is 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
PubChem CID66724525
Molecular FormulaC28H29ClFN3O4
Molecular Weight526.01 g/mol
Exact Mass525.18
IUPAC Name3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
SMILESCC(=O)NCCc1ccc(F)cc1-c1ccc(C2CN(C(=O)O)CCC2c2ccn(C)c(=O)c2)c(Cl)c1
InChIInChI=1S/C28H29ClFN3O4/c1-17(34)31-10-7-18-3-5-21(30)15-24(18)19-4-6-23(26(29)13-19)25-16-33(28(36)37)12-9-22(25)20-8-11-32(2)27(35)14-20/h3-6,8,11,13-15,22,25H,7,9-10,12,16H2,1-2H3,(H,31,34)(H,36,37)
InChIKeyYVCNXTPCLGMAOW-UHFFFAOYSA-N
XLogP4.77
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid (CID 66724525) is 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid is CC(=O)NCCc1ccc(F)cc1-c1ccc(C2CN(C(=O)O)CCC2c2ccn(C)c(=O)c2)c(Cl)c1.
What is the InChIKey of 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
The InChIKey is YVCNXTPCLGMAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O4/c1-17(34)31-10-7-18-3-5-21(30)15-24(18)19-4-6-23(26(29)13-19)25-16-33(28(36)37)12-9-22(25)20-8-11-32(2)27(35)14-20/h3-6,8,11,13-15,22,25H,7,9-10,12,16H2,1-2H3,(H,31,34)(H,36,37).
What are the key properties of 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid has a molecular weight of 526.01 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66724525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).