4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide

C19H16Cl3F3N6O — CID 10185759

IUPAC4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide
SMILESCc1nc(C(F)(F)F)ccc1N/C(=N/C(NC(=O)c1ccc(Cl)cc1)C(C)(Cl)Cl)NC#N
InChIInChI=1S/C19H16Cl3F3N6O/c1-10-13(7-8-14(28-10)19(23,24)25)29-17(27-9-26)31-16(18(2,21)22)30-15(32)11-3-5-12(20)6-4-11/h3-8,16H,1-2H3,(H,30,32)(H2,27,29,31)
InChIKeyDRIGSZZSKHBNCR-UHFFFAOYSA-N
MW507.73 g/mol
LogP4.85
Rot. Bonds5

About 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide

4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide (PubChem CID 10185759) has the molecular formula C19H16Cl3F3N6O and a molecular weight of 507.73 g/mol. Its IUPAC name is 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide
PubChem CID10185759
Molecular FormulaC19H16Cl3F3N6O
Molecular Weight507.73 g/mol
Exact Mass506.04
IUPAC Name4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide
SMILESCc1nc(C(F)(F)F)ccc1N/C(=N/C(NC(=O)c1ccc(Cl)cc1)C(C)(Cl)Cl)NC#N
InChIInChI=1S/C19H16Cl3F3N6O/c1-10-13(7-8-14(28-10)19(23,24)25)29-17(27-9-26)31-16(18(2,21)22)30-15(32)11-3-5-12(20)6-4-11/h3-8,16H,1-2H3,(H,30,32)(H2,27,29,31)
InChIKeyDRIGSZZSKHBNCR-UHFFFAOYSA-N
XLogP4.85
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.73
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide?
The IUPAC name of 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide (CID 10185759) is 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide?
The canonical SMILES for 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide is Cc1nc(C(F)(F)F)ccc1N/C(=N/C(NC(=O)c1ccc(Cl)cc1)C(C)(Cl)Cl)NC#N.
What is the InChIKey of 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide?
The InChIKey is DRIGSZZSKHBNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3F3N6O/c1-10-13(7-8-14(28-10)19(23,24)25)29-17(27-9-26)31-16(18(2,21)22)30-15(32)11-3-5-12(20)6-4-11/h3-8,16H,1-2H3,(H,30,32)(H2,27,29,31).
What are the key properties of 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide?
4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide has a molecular weight of 507.73 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]benzamide is sourced from PubChem (CID 10185759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).