5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide

C22H18ClF4N3O5 — CID 167111969

About 5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide

5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide (PubChem CID 167111969) has the molecular formula C22H18ClF4N3O5 and a molecular weight of 515.85 g/mol. Its IUPAC name is 5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
• PubChem CID: 167111969
• Molecular Formula: C22H18ClF4N3O5
• Molecular Weight: 515.85 g/mol
• Exact Mass: 515.09
• IUPAC Name: 5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
• SMILES: Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnnc(OC[C@H](O)CO)c1
• InChI: InChI=1S/C22H18ClF4N3O5/c1-11-4-12(24)2-3-18(11)35-19-7-16(22(25,26)27)17(23)6-15(19)21(33)29-13-5-20(30-28-8-13)34-10-14(32)9-31/h2-8,14,31-32H,9-10H2,1H3,(H,29,30,33)/t14-/m1/s1
• InChIKey: XMCMWJNJMLEBLY-CQSZACIVSA-N
• XLogP: 4.37
• TPSA: 113.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.85
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?

The IUPAC name of 5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide (CID 167111969) is 5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?

The canonical SMILES for 5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnnc(OC[C@H](O)CO)c1.

What is the InChIKey of 5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?

The InChIKey is XMCMWJNJMLEBLY-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18ClF4N3O5/c1-11-4-12(24)2-3-18(11)35-19-7-16(22(25,26)27)17(23)6-15(19)21(33)29-13-5-20(30-28-8-13)34-10-14(32)9-31/h2-8,14,31-32H,9-10H2,1H3,(H,29,30,33)/t14-/m1/s1.

What are the key properties of 5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?

5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide has a molecular weight of 515.85 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 167111969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).