3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid

C17H19ClFN3O3 — CID 54548511

IUPAC3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid
SMILESN#CC1(NC(=O)Cc2c(F)cccc2Cl)CCN(CCC(=O)O)CC1
InChIInChI=1S/C17H19ClFN3O3/c18-13-2-1-3-14(19)12(13)10-15(23)21-17(11-20)5-8-22(9-6-17)7-4-16(24)25/h1-3H,4-10H2,(H,21,23)(H,24,25)
InChIKeyZIGJHEPDKDEDRP-UHFFFAOYSA-N
MW367.81 g/mol
LogP1.97
Rot. Bonds6

About 3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid

3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid (PubChem CID 54548511) has the molecular formula C17H19ClFN3O3 and a molecular weight of 367.81 g/mol. Its IUPAC name is 3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid
PubChem CID54548511
Molecular FormulaC17H19ClFN3O3
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC Name3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid
SMILESN#CC1(NC(=O)Cc2c(F)cccc2Cl)CCN(CCC(=O)O)CC1
InChIInChI=1S/C17H19ClFN3O3/c18-13-2-1-3-14(19)12(13)10-15(23)21-17(11-20)5-8-22(9-6-17)7-4-16(24)25/h1-3H,4-10H2,(H,21,23)(H,24,25)
InChIKeyZIGJHEPDKDEDRP-UHFFFAOYSA-N
XLogP1.97
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid (CID 54548511) is 3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid is N#CC1(NC(=O)Cc2c(F)cccc2Cl)CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid?
The InChIKey is ZIGJHEPDKDEDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3/c18-13-2-1-3-14(19)12(13)10-15(23)21-17(11-20)5-8-22(9-6-17)7-4-16(24)25/h1-3H,4-10H2,(H,21,23)(H,24,25).
What are the key properties of 3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid?
3-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid has a molecular weight of 367.81 g/mol, XLogP of 1.97, 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-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid is sourced from PubChem (CID 54548511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).