(E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

C25H28Cl2N4O4 — CID 87636579

About (E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87636579) has the molecular formula C25H28Cl2N4O4 and a molecular weight of 519.43 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
• PubChem CID: 87636579
• Molecular Formula: C25H28Cl2N4O4
• Molecular Weight: 519.43 g/mol
• Exact Mass: 518.15
• IUPAC Name: (E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
• SMILES: O=C(/C=C/c1cnc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1)NOC1CCCCO1
• InChI: InChI=1S/C25H28Cl2N4O4/c26-19-7-5-18(6-8-19)25(33)31-12-10-20(11-13-31)29-24-21(27)15-17(16-28-24)4-9-22(32)30-35-23-3-1-2-14-34-23/h4-9,15-16,20,23H,1-3,10-14H2,(H,28,29)(H,30,32)/b9-4+
• InChIKey: JOMXXQDBVCVGFG-RUDMXATFSA-N
• XLogP: 4.69
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87636579) is (E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.

What is the SMILES notation for (E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?

The canonical SMILES for (E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1cnc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1)NOC1CCCCO1.

What is the InChIKey of (E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?

The InChIKey is JOMXXQDBVCVGFG-RUDMXATFSA-N. The full InChI is InChI=1S/C25H28Cl2N4O4/c26-19-7-5-18(6-8-19)25(33)31-12-10-20(11-13-31)29-24-21(27)15-17(16-28-24)4-9-22(32)30-35-23-3-1-2-14-34-23/h4-9,15-16,20,23H,1-3,10-14H2,(H,28,29)(H,30,32)/b9-4+.

What are the key properties of (E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?

(E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 519.43 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87636579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).