2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione

C26H23Cl2F3N4O3 — CID 1477813

About 2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione

2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione (PubChem CID 1477813) has the molecular formula C26H23Cl2F3N4O3 and a molecular weight of 567.40 g/mol. Its IUPAC name is 2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione.

Molecular Properties

• Compound Name: 2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
• PubChem CID: 1477813
• Molecular Formula: C26H23Cl2F3N4O3
• Molecular Weight: 567.40 g/mol
• Exact Mass: 566.11
• IUPAC Name: 2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
• SMILES: O=C1C(Cl)=C(N2CCC(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2)C(=O)c2ccccc21
• InChI: InChI=1S/C26H23Cl2F3N4O3/c27-19-13-16(26(29,30)31)14-32-24(19)34-9-11-35(12-10-34)25(38)15-5-7-33(8-6-15)21-20(28)22(36)17-3-1-2-4-18(17)23(21)37/h1-4,13-15H,5-12H2
• InChIKey: BSFRNHWGAKYBGY-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.40
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione?

The IUPAC name of 2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione (CID 1477813) is 2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione.

What is the SMILES notation for 2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione?

The canonical SMILES for 2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione is O=C1C(Cl)=C(N2CCC(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2)C(=O)c2ccccc21.

What is the InChIKey of 2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione?

The InChIKey is BSFRNHWGAKYBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F3N4O3/c27-19-13-16(26(29,30)31)14-32-24(19)34-9-11-35(12-10-34)25(38)15-5-7-33(8-6-15)21-20(28)22(36)17-3-1-2-4-18(17)23(21)37/h1-4,13-15H,5-12H2.

What are the key properties of 2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione?

2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione has a molecular weight of 567.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione is sourced from PubChem (CID 1477813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).