N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide

C16H11BrCl4N6O — CID 18770750

IUPACN-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide
SMILESN#CN/C(=N/C(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl)Nc1cnccc1Br
InChIInChI=1S/C16H11BrCl4N6O/c17-11-5-6-23-7-12(11)25-15(24-8-22)27-14(16(19,20)21)26-13(28)9-1-3-10(18)4-2-9/h1-7,14H,(H,26,28)(H2,24,25,27)
InChIKeyJPOFWFBWBZPMGD-UHFFFAOYSA-N
MW525.02 g/mol
LogP4.46
Rot. Bonds4

About N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide

N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide (PubChem CID 18770750) has the molecular formula C16H11BrCl4N6O and a molecular weight of 525.02 g/mol. Its IUPAC name is N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide
PubChem CID18770750
Molecular FormulaC16H11BrCl4N6O
Molecular Weight525.02 g/mol
Exact Mass521.89
IUPAC NameN-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide
SMILESN#CN/C(=N/C(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl)Nc1cnccc1Br
InChIInChI=1S/C16H11BrCl4N6O/c17-11-5-6-23-7-12(11)25-15(24-8-22)27-14(16(19,20)21)26-13(28)9-1-3-10(18)4-2-9/h1-7,14H,(H,26,28)(H2,24,25,27)
InChIKeyJPOFWFBWBZPMGD-UHFFFAOYSA-N
XLogP4.46
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.02
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 54582951
4-chloro-N-[(1S)-2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 91333617
4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide
CID 18770543
4-chloro-N-[2,2-dichloro-1-[(Z)-[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 10115466
N-[1-[(Z)-[[(2-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-4-chlorobenzamide
CID 87796849
N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
CID 22953517
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
4-chloro-N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 10135717
4-chloro-N-[2,2-dichloro-1-[(E)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 22770907
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide
CID 18770649
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide
CID 18770668
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide
CID 18770767

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide?
The IUPAC name of N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide (CID 18770750) is N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide is N#CN/C(=N/C(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl)Nc1cnccc1Br.
What is the InChIKey of N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide?
The InChIKey is JPOFWFBWBZPMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl4N6O/c17-11-5-6-23-7-12(11)25-15(24-8-22)27-14(16(19,20)21)26-13(28)9-1-3-10(18)4-2-9/h1-7,14H,(H,26,28)(H2,24,25,27).
What are the key properties of N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide?
N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide has a molecular weight of 525.02 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide is sourced from PubChem (CID 18770750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).