(E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide

C23H31FN6O2 — CID 143984809

IUPAC(E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide
SMILESCc1ccc(/C(=C/C(=C\CN2CCOCC2)C(=O)N[C@@H](C)c2ncn[nH]2)N(C)C)c(F)c1
InChIInChI=1S/C23H31FN6O2/c1-16-5-6-19(20(24)13-16)21(29(3)4)14-18(7-8-30-9-11-32-12-10-30)23(31)27-17(2)22-25-15-26-28-22/h5-7,13-15,17H,8-12H2,1-4H3,(H,27,31)(H,25,26,28)/b18-7+,21-14-/t17-/m0/s1
InChIKeyHNYIDRUKJDDEJJ-FGMQTPHNSA-N
MW442.54 g/mol
LogP2.29
Rot. Bonds8

About (E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide

(E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide (PubChem CID 143984809) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is (E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide
PubChem CID143984809
Molecular FormulaC23H31FN6O2
Molecular Weight442.54 g/mol
Exact Mass442.25
IUPAC Name(E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide
SMILESCc1ccc(/C(=C/C(=C\CN2CCOCC2)C(=O)N[C@@H](C)c2ncn[nH]2)N(C)C)c(F)c1
InChIInChI=1S/C23H31FN6O2/c1-16-5-6-19(20(24)13-16)21(29(3)4)14-18(7-8-30-9-11-32-12-10-30)23(31)27-17(2)22-25-15-26-28-22/h5-7,13-15,17H,8-12H2,1-4H3,(H,27,31)(H,25,26,28)/b18-7+,21-14-/t17-/m0/s1
InChIKeyHNYIDRUKJDDEJJ-FGMQTPHNSA-N
XLogP2.29
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide?
The IUPAC name of (E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide (CID 143984809) is (E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide.
What is the SMILES notation for (E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide?
The canonical SMILES for (E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide is Cc1ccc(/C(=C/C(=C\CN2CCOCC2)C(=O)N[C@@H](C)c2ncn[nH]2)N(C)C)c(F)c1.
What is the InChIKey of (E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide?
The InChIKey is HNYIDRUKJDDEJJ-FGMQTPHNSA-N. The full InChI is InChI=1S/C23H31FN6O2/c1-16-5-6-19(20(24)13-16)21(29(3)4)14-18(7-8-30-9-11-32-12-10-30)23(31)27-17(2)22-25-15-26-28-22/h5-7,13-15,17H,8-12H2,1-4H3,(H,27,31)(H,25,26,28)/b18-7+,21-14-/t17-/m0/s1.
What are the key properties of (E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide?
(E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide has a molecular weight of 442.54 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-2-(dimethylamino)-2-(2-fluoro-4-methylphenyl)ethenyl]-4-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-enamide is sourced from PubChem (CID 143984809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).