N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

C23H26F3N5O3 — CID 11225321

IUPACN-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2c(F)cc(F)cc2F)C(C)(C)C)cc1OC
InChIInChI=1S/C23H26F3N5O3/c1-23(2,3)21(29-19(32)9-13-6-7-17(33-4)18(8-13)34-5)31-22(28-12-27)30-20-15(25)10-14(24)11-16(20)26/h6-8,10-11,21H,9H2,1-5H3,(H,29,32)(H2,28,30,31)
InChIKeyGKBFPHODXGJJKG-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.69
Rot. Bonds7

About N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 11225321) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID11225321
Molecular FormulaC23H26F3N5O3
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC NameN-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2c(F)cc(F)cc2F)C(C)(C)C)cc1OC
InChIInChI=1S/C23H26F3N5O3/c1-23(2,3)21(29-19(32)9-13-6-7-17(33-4)18(8-13)34-5)31-22(28-12-27)30-20-15(25)10-14(24)11-16(20)26/h6-8,10-11,21H,9H2,1-5H3,(H,29,32)(H2,28,30,31)
InChIKeyGKBFPHODXGJJKG-UHFFFAOYSA-N
XLogP3.69
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 11225321) is N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2c(F)cc(F)cc2F)C(C)(C)C)cc1OC.
What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is GKBFPHODXGJJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c1-23(2,3)21(29-19(32)9-13-6-7-17(33-4)18(8-13)34-5)31-22(28-12-27)30-20-15(25)10-14(24)11-16(20)26/h6-8,10-11,21H,9H2,1-5H3,(H,29,32)(H2,28,30,31).
What are the key properties of N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 477.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 11225321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).