2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid

C27H35ClN4O3 — CID 71101569

About 2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 71101569) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is 2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
• PubChem CID: 71101569
• Molecular Formula: C27H35ClN4O3
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.24
• IUPAC Name: 2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
• SMILES: O=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(NCCc3ccc(Cl)cc3)n2)C1
• InChI: InChI=1S/C27H35ClN4O3/c28-21-10-8-19(9-11-21)14-15-29-26-23(27(35)30-22-6-2-1-3-7-22)12-13-24(31-26)32-16-4-5-20(18-32)17-25(33)34/h8-13,20,22H,1-7,14-18H2,(H,29,31)(H,30,35)(H,33,34)
• InChIKey: UMIQWAMCDLPJGV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 71101569) is 2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(NCCc3ccc(Cl)cc3)n2)C1.

What is the InChIKey of 2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?

The InChIKey is UMIQWAMCDLPJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O3/c28-21-10-8-19(9-11-21)14-15-29-26-23(27(35)30-22-6-2-1-3-7-22)12-13-24(31-26)32-16-4-5-20(18-32)17-25(33)34/h8-13,20,22H,1-7,14-18H2,(H,29,31)(H,30,35)(H,33,34).

What are the key properties of 2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?

2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 499.06 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 71101569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).