N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide

C23H16Cl4F3N3O — CID 126728556

IUPACN'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
SMILESCc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)NNc1ccc(Cl)nc1
InChIInChI=1S/C23H16Cl4F3N3O/c1-12-8-13(2-5-16(12)22(34)33-32-15-4-7-20(26)31-11-15)3-6-17(23(28,29)30)14-9-18(24)21(27)19(25)10-14/h2-11,17,32H,1H3,(H,33,34)/b6-3+
InChIKeyFBPHGARWDXTBSC-ZZXKWVIFSA-N
MW549.21 g/mol
LogP8.12
Rot. Bonds6

About N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide

N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (PubChem CID 126728556) has the molecular formula C23H16Cl4F3N3O and a molecular weight of 549.21 g/mol. Its IUPAC name is N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.

Molecular Properties

Compound NameN'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
PubChem CID126728556
Molecular FormulaC23H16Cl4F3N3O
Molecular Weight549.21 g/mol
Exact Mass547.00
IUPAC NameN'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
SMILESCc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)NNc1ccc(Cl)nc1
InChIInChI=1S/C23H16Cl4F3N3O/c1-12-8-13(2-5-16(12)22(34)33-32-15-4-7-20(26)31-11-15)3-6-17(23(28,29)30)14-9-18(24)21(27)19(25)10-14/h2-11,17,32H,1H3,(H,33,34)/b6-3+
InChIKeyFBPHGARWDXTBSC-ZZXKWVIFSA-N
XLogP8.12
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.21
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 90227115
N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341478
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226554
2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123843956
N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227048
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404
2-methyl-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236566
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
2-methyl-N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227033
N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227138
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 144653212
2-methyl-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclobutyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123674775

Frequently Asked Questions

What is the IUPAC name of N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
The IUPAC name of N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (CID 126728556) is N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.
What is the SMILES notation for N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
The canonical SMILES for N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)NNc1ccc(Cl)nc1.
What is the InChIKey of N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
The InChIKey is FBPHGARWDXTBSC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H16Cl4F3N3O/c1-12-8-13(2-5-16(12)22(34)33-32-15-4-7-20(26)31-11-15)3-6-17(23(28,29)30)14-9-18(24)21(27)19(25)10-14/h2-11,17,32H,1H3,(H,33,34)/b6-3+.
What are the key properties of N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide has a molecular weight of 549.21 g/mol, XLogP of 8.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-chloro-3-pyridinyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is sourced from PubChem (CID 126728556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).