3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide

C18H15Cl3FN5O — CID 22771083

IUPAC3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide
SMILESCC(Cl)(Cl)C(/N=C(/NC#N)Nc1cccc(F)c1)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H15Cl3FN5O/c1-18(20,21)16(26-15(28)11-4-2-5-12(19)8-11)27-17(24-10-23)25-14-7-3-6-13(22)9-14/h2-9,16H,1H3,(H,26,28)(H2,24,25,27)
InChIKeyDWDFWVRWEYJTDD-UHFFFAOYSA-N
MW442.71 g/mol
LogP4.27
Rot. Bonds5

About 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide

3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide (PubChem CID 22771083) has the molecular formula C18H15Cl3FN5O and a molecular weight of 442.71 g/mol. Its IUPAC name is 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide
PubChem CID22771083
Molecular FormulaC18H15Cl3FN5O
Molecular Weight442.71 g/mol
Exact Mass441.03
IUPAC Name3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide
SMILESCC(Cl)(Cl)C(/N=C(/NC#N)Nc1cccc(F)c1)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H15Cl3FN5O/c1-18(20,21)16(26-15(28)11-4-2-5-12(19)8-11)27-17(24-10-23)25-14-7-3-6-13(22)9-14/h2-9,16H,1H3,(H,26,28)(H2,24,25,27)
InChIKeyDWDFWVRWEYJTDD-UHFFFAOYSA-N
XLogP4.27
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.71
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
CID 22771084
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 85331489
3-chloro-N-[2,2-dichloro-1-[(E)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 21241239
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
CID 74002893
N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide
CID 10298327
N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide
CID 23729713
N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 74111202
4-chloro-N-[2,2-dichloro-1-[(Z)-[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 10115466
4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(6-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
CID 23729617
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
N-[1-[(E)-[[(4-bromo-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2,2-trichloroethyl]-4-chlorobenzamide
CID 18770750

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide?
The IUPAC name of 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide (CID 22771083) is 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide?
The canonical SMILES for 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide is CC(Cl)(Cl)C(/N=C(/NC#N)Nc1cccc(F)c1)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide?
The InChIKey is DWDFWVRWEYJTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3FN5O/c1-18(20,21)16(26-15(28)11-4-2-5-12(19)8-11)27-17(24-10-23)25-14-7-3-6-13(22)9-14/h2-9,16H,1H3,(H,26,28)(H2,24,25,27).
What are the key properties of 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide?
3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide has a molecular weight of 442.71 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]propyl]benzamide is sourced from PubChem (CID 22771083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).