N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide

C20H20F4N6O — CID 10181463

About N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 10181463) has the molecular formula C20H20F4N6O and a molecular weight of 436.41 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 10181463
• Molecular Formula: C20H20F4N6O
• Molecular Weight: 436.41 g/mol
• Exact Mass: 436.16
• IUPAC Name: N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: CC(C)(C)C(/N=C(\NC#N)Nc1cccnc1)NC(=O)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H20F4N6O/c1-19(2,3)17(30-18(27-11-25)28-13-5-4-8-26-10-13)29-16(31)12-6-7-15(21)14(9-12)20(22,23)24/h4-10,17H,1-3H3,(H,29,31)(H2,27,28,30)
• InChIKey: DIJQHIGFCHYGKZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 102.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.41
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 10181463) is N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide is CC(C)(C)C(/N=C(\NC#N)Nc1cccnc1)NC(=O)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is DIJQHIGFCHYGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O/c1-19(2,3)17(30-18(27-11-25)28-13-5-4-8-26-10-13)29-16(31)12-6-7-15(21)14(9-12)20(22,23)24/h4-10,17H,1-3H3,(H,29,31)(H2,27,28,30).

What are the key properties of N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide?

N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 436.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10181463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).