2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide

C23H21Cl2F3N4O2S — CID 164517813

About 2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide

2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide (PubChem CID 164517813) has the molecular formula C23H21Cl2F3N4O2S and a molecular weight of 545.41 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
• PubChem CID: 164517813
• Molecular Formula: C23H21Cl2F3N4O2S
• Molecular Weight: 545.41 g/mol
• Exact Mass: 544.07
• IUPAC Name: 2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
• SMILES: O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cccc(Cl)n2)CC1)c1c(F)cccc1Cl
• InChI: InChI=1S/C23H21Cl2F3N4O2S/c24-14-3-1-4-15(26)19(14)23(33)29-11-16(21-20(22(27)28)30-12-35-21)32-9-7-13(8-10-32)34-18-6-2-5-17(25)31-18/h1-6,12-13,16,22H,7-11H2,(H,29,33)
• InChIKey: QKVOLMVFNFQLNU-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.41
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?

The IUPAC name of 2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide (CID 164517813) is 2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide is O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cccc(Cl)n2)CC1)c1c(F)cccc1Cl.

What is the InChIKey of 2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?

The InChIKey is QKVOLMVFNFQLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N4O2S/c24-14-3-1-4-15(26)19(14)23(33)29-11-16(21-20(22(27)28)30-12-35-21)32-9-7-13(8-10-32)34-18-6-2-5-17(25)31-18/h1-6,12-13,16,22H,7-11H2,(H,29,33).

What are the key properties of 2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?

2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide has a molecular weight of 545.41 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide is sourced from PubChem (CID 164517813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).