4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide

C24H20ClF9N2O3 — CID 163686495

About 4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 163686495) has the molecular formula C24H20ClF9N2O3 and a molecular weight of 590.87 g/mol. Its IUPAC name is 4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 163686495
• Molecular Formula: C24H20ClF9N2O3
• Molecular Weight: 590.87 g/mol
• Exact Mass: 590.10
• IUPAC Name: 4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
• SMILES: C[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(O)cc(Cl)c2)C(C)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C24H20ClF9N2O3/c1-11(20(38)35-10-23(29,30)31)36-21(39)16-4-3-12(7-18(16)24(32,33)34)19(26)9-17(22(2,27)28)13-5-14(25)8-15(37)6-13/h3-9,11,17,37H,10H2,1-2H3,(H,35,38)(H,36,39)/b19-9-/t11-,17?/m1/s1
• InChIKey: JPHWIVZQIUQZSQ-XSPOLXFUSA-N
• XLogP: 6.61
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.87
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 163686495) is 4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide is C[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(O)cc(Cl)c2)C(C)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F.

What is the InChIKey of 4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is JPHWIVZQIUQZSQ-XSPOLXFUSA-N. The full InChI is InChI=1S/C24H20ClF9N2O3/c1-11(20(38)35-10-23(29,30)31)36-21(39)16-4-3-12(7-18(16)24(32,33)34)19(26)9-17(22(2,27)28)13-5-14(25)8-15(37)6-13/h3-9,11,17,37H,10H2,1-2H3,(H,35,38)(H,36,39)/b19-9-/t11-,17?/m1/s1.

What are the key properties of 4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?

4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 590.87 g/mol, XLogP of 6.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 163686495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).