N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide

C25H19Cl3F4N2O — CID 123464107

IUPACN-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide
SMILESCCc1cc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NCc1cccnc1Cl
InChIInChI=1S/C25H19Cl3F4N2O/c1-2-15-10-14(5-7-18(15)24(35)34-13-16-4-3-9-33-23(16)28)6-8-19(25(30,31)32)17-11-20(26)22(29)21(27)12-17/h3-12,19H,2,13H2,1H3,(H,34,35)
InChIKeyWKRYOFOJSIPQQO-UHFFFAOYSA-N
MW545.79 g/mol
LogP8.03
Rot. Bonds7

About N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide

N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide (PubChem CID 123464107) has the molecular formula C25H19Cl3F4N2O and a molecular weight of 545.79 g/mol. Its IUPAC name is N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide
PubChem CID123464107
Molecular FormulaC25H19Cl3F4N2O
Molecular Weight545.79 g/mol
Exact Mass544.05
IUPAC NameN-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide
SMILESCCc1cc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NCc1cccnc1Cl
InChIInChI=1S/C25H19Cl3F4N2O/c1-2-15-10-14(5-7-18(15)24(35)34-13-16-4-3-9-33-23(16)28)6-8-19(25(30,31)32)17-11-20(26)22(29)21(27)12-17/h3-12,19H,2,13H2,1H3,(H,34,35)
InChIKeyWKRYOFOJSIPQQO-UHFFFAOYSA-N
XLogP8.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.79
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2-fluorophenyl)methyl]-2-methylbenzamide
CID 89309758
4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(5-chloro-2-pyridinyl)methyl]-2-methylbenzamide
CID 134222187
2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 123654221
1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
CID 123763560
1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone
CID 163546142
4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 123947113
1-[4-[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylurea
CID 147132647
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 89309791
N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 134217596
N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide
CID 134217682
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide
CID 118555641
2-fluoro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130207369

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide?
The IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide (CID 123464107) is N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide.
What is the SMILES notation for N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide?
The canonical SMILES for N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide is CCc1cc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NCc1cccnc1Cl.
What is the InChIKey of N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide?
The InChIKey is WKRYOFOJSIPQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3F4N2O/c1-2-15-10-14(5-7-18(15)24(35)34-13-16-4-3-9-33-23(16)28)6-8-19(25(30,31)32)17-11-20(26)22(29)21(27)12-17/h3-12,19H,2,13H2,1H3,(H,34,35).
What are the key properties of N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide?
N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide has a molecular weight of 545.79 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide is sourced from PubChem (CID 123464107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).