4-[(Z)-3-[3-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide

C30H28F10N2O2 — CID 130273582

About 4-[(Z)-3-[3-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-[3-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130273582) has the molecular formula C30H28F10N2O2 and a molecular weight of 638.55 g/mol. Its IUPAC name is 4-[(Z)-3-[3-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-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-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130273582
• Molecular Formula: C30H28F10N2O2
• Molecular Weight: 638.55 g/mol
• Exact Mass: 638.20
• IUPAC Name: 4-[(Z)-3-[3-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
• SMILES: Cc1cc(C#CC(C)(C)C)cc(C(/C=C(\F)c2ccc(C(=O)N[C@H](C)C(=O)NCC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)c1
• InChI: InChI=1S/C30H28F10N2O2/c1-16-10-18(8-9-27(3,4)5)12-20(11-16)22(29(35,36)37)14-24(31)19-6-7-21(23(13-19)30(38,39)40)26(44)42-17(2)25(43)41-15-28(32,33)34/h6-7,10-14,17,22H,15H2,1-5H3,(H,41,43)(H,42,44)/b24-14-/t17-,22?/m1/s1
• InChIKey: GHPANMLCVTWEBT-MQCIMKIBSA-N
• XLogP: 7.86
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.55
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[3-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-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-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130273582) is 4-[(Z)-3-[3-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-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-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-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-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide is Cc1cc(C#CC(C)(C)C)cc(C(/C=C(\F)c2ccc(C(=O)N[C@H](C)C(=O)NCC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)c1.

What is the InChIKey of 4-[(Z)-3-[3-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is GHPANMLCVTWEBT-MQCIMKIBSA-N. The full InChI is InChI=1S/C30H28F10N2O2/c1-16-10-18(8-9-27(3,4)5)12-20(11-16)22(29(35,36)37)14-24(31)19-6-7-21(23(13-19)30(38,39)40)26(44)42-17(2)25(43)41-15-28(32,33)34/h6-7,10-14,17,22H,15H2,1-5H3,(H,41,43)(H,42,44)/b24-14-/t17-,22?/m1/s1.

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

4-[(Z)-3-[3-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 638.55 g/mol, XLogP of 7.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-3-[3-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130273582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).