4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide

C27H24F5NO5 — CID 170243886

About 4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide

4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide (PubChem CID 170243886) has the molecular formula C27H24F5NO5 and a molecular weight of 537.48 g/mol. Its IUPAC name is 4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
• PubChem CID: 170243886
• Molecular Formula: C27H24F5NO5
• Molecular Weight: 537.48 g/mol
• Exact Mass: 537.16
• IUPAC Name: 4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
• SMILES: Cc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(OCC(O)CO)c1
• InChI: InChI=1S/C27H24F5NO5/c1-14-8-16(28)4-7-23(14)38-24-11-19(15-2-3-15)21(27(30,31)32)10-20(24)26(36)33-17-5-6-22(29)25(9-17)37-13-18(35)12-34/h4-11,15,18,34-35H,2-3,12-13H2,1H3,(H,33,36)
• InChIKey: HQBNYMBSLFDTJR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?

The IUPAC name of 4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide (CID 170243886) is 4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?

The canonical SMILES for 4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(OCC(O)CO)c1.

What is the InChIKey of 4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?

The InChIKey is HQBNYMBSLFDTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5NO5/c1-14-8-16(28)4-7-23(14)38-24-11-19(15-2-3-15)21(27(30,31)32)10-20(24)26(36)33-17-5-6-22(29)25(9-17)37-13-18(35)12-34/h4-11,15,18,34-35H,2-3,12-13H2,1H3,(H,33,36).

What are the key properties of 4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?

4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 537.48 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170243886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).