3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

C24H19Cl3F7N3O2 — CID 140800264

About 3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 140800264) has the molecular formula C24H19Cl3F7N3O2 and a molecular weight of 620.78 g/mol. Its IUPAC name is 3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 140800264
• Molecular Formula: C24H19Cl3F7N3O2
• Molecular Weight: 620.78 g/mol
• Exact Mass: 619.04
• IUPAC Name: 3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• SMILES: C[C@H](NC(=O)NC1CC1)c1c(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc(C(N)=O)c1C(F)(F)F
• InChI: InChI=1S/C24H19Cl3F7N3O2/c1-9(36-22(39)37-11-2-3-11)18-12(4-5-13(21(35)38)19(18)24(32,33)34)17(28)8-14(23(29,30)31)10-6-15(25)20(27)16(26)7-10/h4-9,11,14H,2-3H2,1H3,(H2,35,38)(H2,36,37,39)/b17-8-/t9-,14?/m0/s1
• InChIKey: ZWFMGPOMXAHXQG-VDKGHRCVSA-N
• XLogP: 7.94
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
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 3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 140800264) is 3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is C[C@H](NC(=O)NC1CC1)c1c(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc(C(N)=O)c1C(F)(F)F.

What is the InChIKey of 3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The InChIKey is ZWFMGPOMXAHXQG-VDKGHRCVSA-N. The full InChI is InChI=1S/C24H19Cl3F7N3O2/c1-9(36-22(39)37-11-2-3-11)18-12(4-5-13(21(35)38)19(18)24(32,33)34)17(28)8-14(23(29,30)31)10-6-15(25)20(27)16(26)7-10/h4-9,11,14H,2-3H2,1H3,(H2,35,38)(H2,36,37,39)/b17-8-/t9-,14?/m0/s1.

What are the key properties of 3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 620.78 g/mol, XLogP of 7.94, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(cyclopropylcarbamoylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 140800264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).