2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide

C22H17Cl4F7N2O — CID 130269102

About 2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide

2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide (PubChem CID 130269102) has the molecular formula C22H17Cl4F7N2O and a molecular weight of 600.19 g/mol. Its IUPAC name is 2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide
• PubChem CID: 130269102
• Molecular Formula: C22H17Cl4F7N2O
• Molecular Weight: 600.19 g/mol
• Exact Mass: 598.00
• IUPAC Name: 2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide
• SMILES: C[C@H](CNCC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
• InChI: InChI=1S/C22H17Cl4F7N2O/c1-10(8-34-9-21(28,29)30)35-20(36)13-3-2-11(4-15(13)23)18(27)7-14(22(31,32)33)12-5-16(24)19(26)17(25)6-12/h2-7,10,14,34H,8-9H2,1H3,(H,35,36)/b18-7-/t10-,14?/m1/s1
• InChIKey: NFZQPQFFHLDTLL-PBRQTWQJSA-N
• XLogP: 8.23
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.19
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide?

The IUPAC name of 2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide (CID 130269102) is 2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide?

The canonical SMILES for 2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide is C[C@H](CNCC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.

What is the InChIKey of 2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide?

The InChIKey is NFZQPQFFHLDTLL-PBRQTWQJSA-N. The full InChI is InChI=1S/C22H17Cl4F7N2O/c1-10(8-34-9-21(28,29)30)35-20(36)13-3-2-11(4-15(13)23)18(27)7-14(22(31,32)33)12-5-16(24)19(26)17(25)6-12/h2-7,10,14,34H,8-9H2,1H3,(H,35,36)/b18-7-/t10-,14?/m1/s1.

What are the key properties of 2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide?

2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide has a molecular weight of 600.19 g/mol, XLogP of 8.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide is sourced from PubChem (CID 130269102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).