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

C17H19ClFN3O3 — CID 23500809

IUPAC2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(C#N)(NC(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H19ClFN3O3/c1-11(16(24)25)22-7-5-17(10-20,6-8-22)21-15(23)9-12-13(18)3-2-4-14(12)19/h2-4,11H,5-9H2,1H3,(H,21,23)(H,24,25)
InChIKeyMZDFTWRDPJUDML-UHFFFAOYSA-N
MW367.81 g/mol
LogP1.97
Rot. Bonds5

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

2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid (PubChem CID 23500809) has the molecular formula C17H19ClFN3O3 and a molecular weight of 367.81 g/mol. Its IUPAC name is 2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid
PubChem CID23500809
Molecular FormulaC17H19ClFN3O3
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC Name2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(C#N)(NC(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H19ClFN3O3/c1-11(16(24)25)22-7-5-17(10-20,6-8-22)21-15(23)9-12-13(18)3-2-4-14(12)19/h2-4,11H,5-9H2,1H3,(H,21,23)(H,24,25)
InChIKeyMZDFTWRDPJUDML-UHFFFAOYSA-N
XLogP1.97
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid (CID 23500809) is 2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid is CC(C(=O)O)N1CCC(C#N)(NC(=O)Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid?
The InChIKey is MZDFTWRDPJUDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3/c1-11(16(24)25)22-7-5-17(10-20,6-8-22)21-15(23)9-12-13(18)3-2-4-14(12)19/h2-4,11H,5-9H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid?
2-[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, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid is sourced from PubChem (CID 23500809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).