3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid

C28H29ClFN3O4 — CID 66717593

IUPAC3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid
SMILESCC(=O)NCCc1ccc(F)cc1-c1ccc(C2CN(C(=O)O)CCC2c2cc(C)[nH]c(=O)c2)c(Cl)c1
InChIInChI=1S/C28H29ClFN3O4/c1-16-11-20(13-27(35)32-16)22-8-10-33(28(36)37)15-25(22)23-6-4-19(12-26(23)29)24-14-21(30)5-3-18(24)7-9-31-17(2)34/h3-6,11-14,22,25H,7-10,15H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)
InChIKeyWATVITIOIAUPQN-UHFFFAOYSA-N
MW526.01 g/mol
LogP5.07
Rot. Bonds6

About 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid

3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid (PubChem CID 66717593) 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-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid
PubChem CID66717593
Molecular FormulaC28H29ClFN3O4
Molecular Weight526.01 g/mol
Exact Mass525.18
IUPAC Name3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid
SMILESCC(=O)NCCc1ccc(F)cc1-c1ccc(C2CN(C(=O)O)CCC2c2cc(C)[nH]c(=O)c2)c(Cl)c1
InChIInChI=1S/C28H29ClFN3O4/c1-16-11-20(13-27(35)32-16)22-8-10-33(28(36)37)15-25(22)23-6-4-19(12-26(23)29)24-14-21(30)5-3-18(24)7-9-31-17(2)34/h3-6,11-14,22,25H,7-10,15H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)
InChIKeyWATVITIOIAUPQN-UHFFFAOYSA-N
XLogP5.07
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid (CID 66717593) is 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid is CC(=O)NCCc1ccc(F)cc1-c1ccc(C2CN(C(=O)O)CCC2c2cc(C)[nH]c(=O)c2)c(Cl)c1.
What is the InChIKey of 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid?
The InChIKey is WATVITIOIAUPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O4/c1-16-11-20(13-27(35)32-16)22-8-10-33(28(36)37)15-25(22)23-6-4-19(12-26(23)29)24-14-21(30)5-3-18(24)7-9-31-17(2)34/h3-6,11-14,22,25H,7-10,15H2,1-2H3,(H,31,34)(H,32,35)(H,36,37).
What are the key properties of 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid?
3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid has a molecular weight of 526.01 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(2-methyl-6-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66717593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).