2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid

C27H26ClN5O5 — CID 18727565

About 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid

2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid (PubChem CID 18727565) has the molecular formula C27H26ClN5O5 and a molecular weight of 535.99 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
• PubChem CID: 18727565
• Molecular Formula: C27H26ClN5O5
• Molecular Weight: 535.99 g/mol
• Exact Mass: 535.16
• IUPAC Name: 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
• InChI: InChI=1S/C27H26ClN5O5/c28-19-8-11-23(30-15-19)32-27(37)21-14-20(38-16-24(34)35)9-10-22(21)31-26(36)18-6-4-17(5-7-18)25(29)33-12-2-1-3-13-33/h4-11,14-15,29H,1-3,12-13,16H2,(H,31,36)(H,34,35)(H,30,32,37)/b29-25-
• InChIKey: IACXIAOZIVWOPR-GNVQSUKOSA-N
• XLogP: 4.51
• TPSA: 144.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.99
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid?

The IUPAC name of 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid (CID 18727565) is 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.

What is the InChIKey of 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid?

The InChIKey is IACXIAOZIVWOPR-GNVQSUKOSA-N. The full InChI is InChI=1S/C27H26ClN5O5/c28-19-8-11-23(30-15-19)32-27(37)21-14-20(38-16-24(34)35)9-10-22(21)31-26(36)18-6-4-17(5-7-18)25(29)33-12-2-1-3-13-33/h4-11,14-15,29H,1-3,12-13,16H2,(H,31,36)(H,34,35)(H,30,32,37)/b29-25-.

What are the key properties of 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid?

2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid has a molecular weight of 535.99 g/mol, XLogP of 4.51, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 18727565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).