(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide

C23H28F2N2O — CID 59031308

IUPAC(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide
SMILESCc1cc(-c2ccc(NC(C)C)cc2F)c(C)cc1/C=C(/F)C(=O)NC(C)C
InChIInChI=1S/C23H28F2N2O/c1-13(2)26-18-7-8-19(21(24)12-18)20-10-15(5)17(9-16(20)6)11-22(25)23(28)27-14(3)4/h7-14,26H,1-6H3,(H,27,28)/b22-11+
InChIKeyRGDVOKVBNKFJBE-SSDVNMTOSA-N
MW386.49 g/mol
LogP5.76
Rot. Bonds6

About (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide

(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide (PubChem CID 59031308) has the molecular formula C23H28F2N2O and a molecular weight of 386.49 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide
PubChem CID59031308
Molecular FormulaC23H28F2N2O
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide
SMILESCc1cc(-c2ccc(NC(C)C)cc2F)c(C)cc1/C=C(/F)C(=O)NC(C)C
InChIInChI=1S/C23H28F2N2O/c1-13(2)26-18-7-8-19(21(24)12-18)20-10-15(5)17(9-16(20)6)11-22(25)23(28)27-14(3)4/h7-14,26H,1-6H3,(H,27,28)/b22-11+
InChIKeyRGDVOKVBNKFJBE-SSDVNMTOSA-N
XLogP5.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide (CID 59031308) is (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide is Cc1cc(-c2ccc(NC(C)C)cc2F)c(C)cc1/C=C(/F)C(=O)NC(C)C.
What is the InChIKey of (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide?
The InChIKey is RGDVOKVBNKFJBE-SSDVNMTOSA-N. The full InChI is InChI=1S/C23H28F2N2O/c1-13(2)26-18-7-8-19(21(24)12-18)20-10-15(5)17(9-16(20)6)11-22(25)23(28)27-14(3)4/h7-14,26H,1-6H3,(H,27,28)/b22-11+.
What are the key properties of (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide?
(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 386.49 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 59031308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).