2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid

C28H27FN4O2 — CID 123723501

About 2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid

2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid (PubChem CID 123723501) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid
• PubChem CID: 123723501
• Molecular Formula: C28H27FN4O2
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.21
• IUPAC Name: 2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid
• SMILES: CC=Cc1ccc2nc(-c3ccc(-c4ccc(N5CCC(CC(=O)O)CC5)nc4)cc3F)[nH]c2c1
• InChI: InChI=1S/C28H27FN4O2/c1-2-3-18-4-8-24-25(14-18)32-28(31-24)22-7-5-20(16-23(22)29)21-6-9-26(30-17-21)33-12-10-19(11-13-33)15-27(34)35/h2-9,14,16-17,19H,10-13,15H2,1H3,(H,31,32)(H,34,35)
• InChIKey: YZUBNZRFKXGDCV-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid (CID 123723501) is 2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid is CC=Cc1ccc2nc(-c3ccc(-c4ccc(N5CCC(CC(=O)O)CC5)nc4)cc3F)[nH]c2c1.

What is the InChIKey of 2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid?

The InChIKey is YZUBNZRFKXGDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-2-3-18-4-8-24-25(14-18)32-28(31-24)22-7-5-20(16-23(22)29)21-6-9-26(30-17-21)33-12-10-19(11-13-33)15-27(34)35/h2-9,14,16-17,19H,10-13,15H2,1H3,(H,31,32)(H,34,35).

What are the key properties of 2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid?

2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid has a molecular weight of 470.55 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[3-fluoro-4-(6-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]-2-pyridinyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 123723501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).