N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

C22H12Cl3F7N2O — CID 135341545

IUPACN-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nn1cccc1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H12Cl3F7N2O/c23-16-8-12(9-17(24)19(16)25)14(21(27,28)29)10-18(26)11-3-4-13(15(7-11)22(30,31)32)20(35)33-34-5-1-2-6-34/h1-10,14H,(H,33,35)/b18-10-
InChIKeyWSEZMUKQYGUBJS-ZDLGFXPLSA-N
MW559.70 g/mol
LogP8.51
Rot. Bonds5

About N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 135341545) has the molecular formula C22H12Cl3F7N2O and a molecular weight of 559.70 g/mol. Its IUPAC name is N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
PubChem CID135341545
Molecular FormulaC22H12Cl3F7N2O
Molecular Weight559.70 g/mol
Exact Mass557.99
IUPAC NameN-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nn1cccc1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H12Cl3F7N2O/c23-16-8-12(9-17(24)19(16)25)14(21(27,28)29)10-18(26)11-3-4-13(15(7-11)22(30,31)32)20(35)33-34-5-1-2-6-34/h1-10,14H,(H,33,35)/b18-10-
InChIKeyWSEZMUKQYGUBJS-ZDLGFXPLSA-N
XLogP8.51
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide
CID 135341669
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
CID 160606081
N-cyclopropyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130238206
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N'-[6-(trifluoromethyl)-2-pyridinyl]benzohydrazide
CID 135341650
N'-(2-fluorophenyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341605
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide
CID 130238196
N'-(2,3,5,6-tetrachloro-4-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341700
N'-pyridin-4-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341488
[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate
CID 175180802
4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 135341432
N'-(5-chloro-2-pyridinyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341639

Frequently Asked Questions

What is the IUPAC name of N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 135341545) is N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is O=C(Nn1cccc1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?
The InChIKey is WSEZMUKQYGUBJS-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H12Cl3F7N2O/c23-16-8-12(9-17(24)19(16)25)14(21(27,28)29)10-18(26)11-3-4-13(15(7-11)22(30,31)32)20(35)33-34-5-1-2-6-34/h1-10,14H,(H,33,35)/b18-10-.
What are the key properties of N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?
N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 559.70 g/mol, XLogP of 8.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 135341545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).