(E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide

C22H23F2N3O — CID 59031378

IUPAC(E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1c(C)c(F)c(-c2ccc(NC(C)C)cc2)c(C)c1F)C(=O)NC#N
InChIInChI=1S/C22H23F2N3O/c1-12(2)27-17-8-6-16(7-9-17)19-15(5)20(23)18(14(4)21(19)24)10-13(3)22(28)26-11-25/h6-10,12,27H,1-5H3,(H,26,28)/b13-10+
InChIKeyBWRXYUWJCBAXQE-JLHYYAGUSA-N
MW383.44 g/mol
LogP5.07
Rot. Bonds5

About (E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide

(E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide (PubChem CID 59031378) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is (E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide
PubChem CID59031378
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name(E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1c(C)c(F)c(-c2ccc(NC(C)C)cc2)c(C)c1F)C(=O)NC#N
InChIInChI=1S/C22H23F2N3O/c1-12(2)27-17-8-6-16(7-9-17)19-15(5)20(23)18(14(4)21(19)24)10-13(3)22(28)26-11-25/h6-10,12,27H,1-5H3,(H,26,28)/b13-10+
InChIKeyBWRXYUWJCBAXQE-JLHYYAGUSA-N
XLogP5.07
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide (CID 59031378) is (E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide is C/C(=C\c1c(C)c(F)c(-c2ccc(NC(C)C)cc2)c(C)c1F)C(=O)NC#N.
What is the InChIKey of (E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide?
The InChIKey is BWRXYUWJCBAXQE-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-12(2)27-17-8-6-16(7-9-17)19-15(5)20(23)18(14(4)21(19)24)10-13(3)22(28)26-11-25/h6-10,12,27H,1-5H3,(H,26,28)/b13-10+.
What are the key properties of (E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide?
(E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide has a molecular weight of 383.44 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 59031378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).