2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide

C23H22ClF4N5O2S — CID 164517866

About 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide

2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide (PubChem CID 164517866) has the molecular formula C23H22ClF4N5O2S and a molecular weight of 543.97 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide
• PubChem CID: 164517866
• Molecular Formula: C23H22ClF4N5O2S
• Molecular Weight: 543.97 g/mol
• Exact Mass: 543.11
• IUPAC Name: 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide
• SMILES: Cc1cc(OC2CCN(C(CNC(=O)c3c(F)cccc3Cl)c3scnc3C(F)F)CC2)nc(F)n1
• InChI: InChI=1S/C23H22ClF4N5O2S/c1-12-9-17(32-23(28)31-12)35-13-5-7-33(8-6-13)16(20-19(21(26)27)30-11-36-20)10-29-22(34)18-14(24)3-2-4-15(18)25/h2-4,9,11,13,16,21H,5-8,10H2,1H3,(H,29,34)
• InChIKey: AOKDJGLMRIIXPU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.97
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide (CID 164517866) is 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide.

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

The canonical SMILES for 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide is Cc1cc(OC2CCN(C(CNC(=O)c3c(F)cccc3Cl)c3scnc3C(F)F)CC2)nc(F)n1.

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

The InChIKey is AOKDJGLMRIIXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N5O2S/c1-12-9-17(32-23(28)31-12)35-13-5-7-33(8-6-13)16(20-19(21(26)27)30-11-36-20)10-29-22(34)18-14(24)3-2-4-15(18)25/h2-4,9,11,13,16,21H,5-8,10H2,1H3,(H,29,34).

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

2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide has a molecular weight of 543.97 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide is sourced from PubChem (CID 164517866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).