(3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid

C31H40FN3O5 — CID 147682484

About (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid

(3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid (PubChem CID 147682484) has the molecular formula C31H40FN3O5 and a molecular weight of 553.68 g/mol. Its IUPAC name is (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid
• PubChem CID: 147682484
• Molecular Formula: C31H40FN3O5
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.30
• IUPAC Name: (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid
• SMILES: O=C(O)CC(CC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccc(OCCF)c2)c1
• InChI: InChI=1S/C31H40FN3O5/c32-10-14-40-28-5-1-3-23(16-28)26-15-27(20-34-19-26)25(18-31(38)39)17-29(36)24-4-2-13-35(21-24)30(37)7-6-22-8-11-33-12-9-22/h1,3,5,15-16,19-20,22,24-25,33H,2,4,6-14,17-18,21H2,(H,38,39)/t24-,25?/m1/s1
• InChIKey: GPJQEQQQBQGLAM-IKOFQBKESA-N
• XLogP: 4.63
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid?

The IUPAC name of (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid (CID 147682484) is (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid.

What is the SMILES notation for (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid?

The canonical SMILES for (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid is O=C(O)CC(CC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccc(OCCF)c2)c1.

What is the InChIKey of (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid?

The InChIKey is GPJQEQQQBQGLAM-IKOFQBKESA-N. The full InChI is InChI=1S/C31H40FN3O5/c32-10-14-40-28-5-1-3-23(16-28)26-15-27(20-34-19-26)25(18-31(38)39)17-29(36)24-4-2-13-35(21-24)30(37)7-6-22-8-11-33-12-9-22/h1,3,5,15-16,19-20,22,24-25,33H,2,4,6-14,17-18,21H2,(H,38,39)/t24-,25?/m1/s1.

What are the key properties of (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid?

(3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid has a molecular weight of 553.68 g/mol, XLogP of 4.63, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid is sourced from PubChem (CID 147682484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).