N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide

C24H21Cl3F3NO — CID 89308718

IUPACN-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
SMILESO=C(NC1CCCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21)C1CC1
InChIInChI=1S/C24H21Cl3F3NO/c25-19-11-16(12-20(26)22(19)27)18(24(28,29)30)9-5-13-4-8-17-15(10-13)2-1-3-21(17)31-23(32)14-6-7-14/h4-5,8-12,14,18,21H,1-3,6-7H2,(H,31,32)/b9-5+
InChIKeyZRVOCELSZNSCMA-WEVVVXLNSA-N
MW502.79 g/mol
LogP7.91
Rot. Bonds5

About N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide

N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide (PubChem CID 89308718) has the molecular formula C24H21Cl3F3NO and a molecular weight of 502.79 g/mol. Its IUPAC name is N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
PubChem CID89308718
Molecular FormulaC24H21Cl3F3NO
Molecular Weight502.79 g/mol
Exact Mass501.06
IUPAC NameN-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
SMILESO=C(NC1CCCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21)C1CC1
InChIInChI=1S/C24H21Cl3F3NO/c25-19-11-16(12-20(26)22(19)27)18(24(28,29)30)9-5-13-4-8-17-15(10-13)2-1-3-21(17)31-23(32)14-6-7-14/h4-5,8-12,14,18,21H,1-3,6-7H2,(H,31,32)/b9-5+
InChIKeyZRVOCELSZNSCMA-WEVVVXLNSA-N
XLogP7.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide (CID 89308718) is N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide is O=C(NC1CCCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21)C1CC1.
What is the InChIKey of N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide?
The InChIKey is ZRVOCELSZNSCMA-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H21Cl3F3NO/c25-19-11-16(12-20(26)22(19)27)18(24(28,29)30)9-5-13-4-8-17-15(10-13)2-1-3-21(17)31-23(32)14-6-7-14/h4-5,8-12,14,18,21H,1-3,6-7H2,(H,31,32)/b9-5+.
What are the key properties of N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide?
N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide has a molecular weight of 502.79 g/mol, XLogP of 7.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide is sourced from PubChem (CID 89308718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).