3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide

C20H14Cl3F6NO — CID 86675213

IUPAC3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(/C=C\C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C20H14Cl3F6NO/c21-15-7-13(8-16(22)18(15)23)14(20(27,28)29)6-5-11-1-3-12(4-2-11)10-30-17(31)9-19(24,25)26/h1-8,14H,9-10H2,(H,30,31)/b6-5-
InChIKeyPAYCADUVJBMGRB-WAYWQWQTSA-N
MW504.69 g/mol
LogP7.57
Rot. Bonds6

About 3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide

3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide (PubChem CID 86675213) has the molecular formula C20H14Cl3F6NO and a molecular weight of 504.69 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide
PubChem CID86675213
Molecular FormulaC20H14Cl3F6NO
Molecular Weight504.69 g/mol
Exact Mass503.00
IUPAC Name3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(/C=C\C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C20H14Cl3F6NO/c21-15-7-13(8-16(22)18(15)23)14(20(27,28)29)6-5-11-1-3-12(4-2-11)10-30-17(31)9-19(24,25)26/h1-8,14H,9-10H2,(H,30,31)/b6-5-
InChIKeyPAYCADUVJBMGRB-WAYWQWQTSA-N
XLogP7.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 162660355
N-[(3,4-dichlorophenyl)methyl]-4-phenylbutanamide
CID 172461911
N-((3,4-Dichlorophenyl)methyl)-2,2,2-trifluoroacetamide
CID 616727
N-(3,4-dichlorophenethyl)-2,2,2-trifluoroacetamide
CID 57692457
N-[1-(4-chlorophenyl)-2,2-difluoro-2-phenylethyl]acetamide
CID 134936949
N-[1-(4-chlorophenyl)-2,2-difluoro-2-phenylethyl]propanamide
CID 134938040
N-[bis(4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 871743
3,4-dichloro-N-[4-(trifluoromethyl)benzyl]benzamide
CID 2805791
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 10174068
2-(3,4-dichlorophenyl)-N-[(5-ethyl-2-fluorophenyl)methyl]butanamide
CID 11717616
N-[2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide
CID 18761079
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide
CID 22177256

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide (CID 86675213) is 3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide is O=C(CC(F)(F)F)NCc1ccc(/C=C\C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide?
The InChIKey is PAYCADUVJBMGRB-WAYWQWQTSA-N. The full InChI is InChI=1S/C20H14Cl3F6NO/c21-15-7-13(8-16(22)18(15)23)14(20(27,28)29)6-5-11-1-3-12(4-2-11)10-30-17(31)9-19(24,25)26/h1-8,14H,9-10H2,(H,30,31)/b6-5-.
What are the key properties of 3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide?
3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide has a molecular weight of 504.69 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[4-[(Z)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide is sourced from PubChem (CID 86675213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).