N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C23H17Cl3F3NO — CID 90227048

IUPACN-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESC#CC1(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C)CC1
InChIInChI=1S/C23H17Cl3F3NO/c1-3-22(8-9-22)30-21(31)16-6-4-14(10-13(16)2)5-7-17(23(27,28)29)15-11-18(24)20(26)19(25)12-15/h1,4-7,10-12,17H,8-9H2,2H3,(H,30,31)/b7-5+
InChIKeyHMRDLSFMPXYRGJ-FNORWQNLSA-N
MW486.75 g/mol
LogP7.21
Rot. Bonds5

About N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90227048) has the molecular formula C23H17Cl3F3NO and a molecular weight of 486.75 g/mol. Its IUPAC name is N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound NameN-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID90227048
Molecular FormulaC23H17Cl3F3NO
Molecular Weight486.75 g/mol
Exact Mass485.03
IUPAC NameN-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESC#CC1(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C)CC1
InChIInChI=1S/C23H17Cl3F3NO/c1-3-22(8-9-22)30-21(31)16-6-4-14(10-13(16)2)5-7-17(23(27,28)29)15-11-18(24)20(26)19(25)12-15/h1,4-7,10-12,17H,8-9H2,2H3,(H,30,31)/b7-5+
InChIKeyHMRDLSFMPXYRGJ-FNORWQNLSA-N
XLogP7.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90227048) is N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is C#CC1(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C)CC1.
What is the InChIKey of N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is HMRDLSFMPXYRGJ-FNORWQNLSA-N. The full InChI is InChI=1S/C23H17Cl3F3NO/c1-3-22(8-9-22)30-21(31)16-6-4-14(10-13(16)2)5-7-17(23(27,28)29)15-11-18(24)20(26)19(25)12-15/h1,4-7,10-12,17H,8-9H2,2H3,(H,30,31)/b7-5+.
What are the key properties of N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 486.75 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90227048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).