N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide

C25H19Cl3F3NO — CID 89309772

IUPACN-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c2ccccc12)C1CC1
InChIInChI=1S/C25H19Cl3F3NO/c26-21-11-17(12-22(27)23(21)28)20(25(29,30)31)10-9-14-5-8-16(13-32-24(33)15-6-7-15)19-4-2-1-3-18(14)19/h1-5,8-12,15,20H,6-7,13H2,(H,32,33)/b10-9+
InChIKeyCYJVPVGQSUJFJR-MDZDMXLPSA-N
MW512.79 g/mol
LogP8.19
Rot. Bonds6

About N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide

N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide (PubChem CID 89309772) has the molecular formula C25H19Cl3F3NO and a molecular weight of 512.79 g/mol. Its IUPAC name is N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide
PubChem CID89309772
Molecular FormulaC25H19Cl3F3NO
Molecular Weight512.79 g/mol
Exact Mass511.05
IUPAC NameN-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c2ccccc12)C1CC1
InChIInChI=1S/C25H19Cl3F3NO/c26-21-11-17(12-22(27)23(21)28)20(25(29,30)31)10-9-14-5-8-16(13-32-24(33)15-6-7-15)19-4-2-1-3-18(14)19/h1-5,8-12,15,20H,6-7,13H2,(H,32,33)/b10-9+
InChIKeyCYJVPVGQSUJFJR-MDZDMXLPSA-N
XLogP8.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

4-(3,4-Dichlorophenyl)-3-naphthalen-2-ylpyrrolidin-2-one
CID 72202983
(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide
CID 71508376
N-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]but-3-enamide
CID 172454102
N-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 172458033
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide
CID 22177256
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide
CID 23567250
N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 59516689
N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide
CID 67032292
N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 70842379
(E)-3,3,3-trifluoro-N-((4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)naphthalen-1-yl)methyl)propanamide
CID 86675210
(Z)-3,3,3-trifluoro-N-(4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)propanamide
CID 86675213
(E)-3,3,3-trifluoro-N-(4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)propanamide
CID 86675214

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide (CID 89309772) is N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c2ccccc12)C1CC1.
What is the InChIKey of N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide?
The InChIKey is CYJVPVGQSUJFJR-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H19Cl3F3NO/c26-21-11-17(12-22(27)23(21)28)20(25(29,30)31)10-9-14-5-8-16(13-32-24(33)15-6-7-15)19-4-2-1-3-18(14)19/h1-5,8-12,15,20H,6-7,13H2,(H,32,33)/b10-9+.
What are the key properties of N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide?
N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide has a molecular weight of 512.79 g/mol, XLogP of 8.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 89309772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).