2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C23H15Cl4F9N2O2 — CID 90226626

About 2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90226626) has the molecular formula C23H15Cl4F9N2O2 and a molecular weight of 664.18 g/mol. Its IUPAC name is 2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 90226626
• Molecular Formula: C23H15Cl4F9N2O2
• Molecular Weight: 664.18 g/mol
• Exact Mass: 661.97
• IUPAC Name: 2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: CC(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C(=O)NC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H15Cl4F9N2O2/c1-9(18(39)38-20(22(31,32)33)23(34,35)36)37-19(40)12-4-2-10(6-14(12)24)3-5-13(21(28,29)30)11-7-15(25)17(27)16(26)8-11/h2-9,13,20H,1H3,(H,37,40)(H,38,39)/b5-3+
• InChIKey: LRZCKRUBDGIOCS-HWKANZROSA-N
• XLogP: 8.39
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.18
LogP ≤ 5	8.39
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-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90226626) is 2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for 2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for 2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CC(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C(=O)NC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is LRZCKRUBDGIOCS-HWKANZROSA-N. The full InChI is InChI=1S/C23H15Cl4F9N2O2/c1-9(18(39)38-20(22(31,32)33)23(34,35)36)37-19(40)12-4-2-10(6-14(12)24)3-5-13(21(28,29)30)11-7-15(25)17(27)16(26)8-11/h2-9,13,20H,1H3,(H,37,40)(H,38,39)/b5-3+.

What are the key properties of 2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 664.18 g/mol, XLogP of 8.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90226626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).