(E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide

C22H25F2NO2 — CID 9046368

IUPAC(E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
SMILESC[C@H](NC(=O)/C=C/C(=O)c1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25F2NO2/c1-13(22-10-14-6-15(11-22)8-16(7-14)12-22)25-21(27)5-4-20(26)17-2-3-18(23)19(24)9-17/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,25,27)/b5-4+/t13-,14?,15?,16?,22?/m0/s1
InChIKeyJVCNTLQUUOAWAG-GSBMPADHSA-N
MW373.44 g/mol
LogP4.42
Rot. Bonds5

About (E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide

(E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide (PubChem CID 9046368) has the molecular formula C22H25F2NO2 and a molecular weight of 373.44 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
PubChem CID9046368
Molecular FormulaC22H25F2NO2
Molecular Weight373.44 g/mol
Exact Mass373.19
IUPAC Name(E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
SMILESC[C@H](NC(=O)/C=C/C(=O)c1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25F2NO2/c1-13(22-10-14-6-15(11-22)8-16(7-14)12-22)25-21(27)5-4-20(26)17-2-3-18(23)19(24)9-17/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,25,27)/b5-4+/t13-,14?,15?,16?,22?/m0/s1
InChIKeyJVCNTLQUUOAWAG-GSBMPADHSA-N
XLogP4.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
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)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide (CID 9046368) is (E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide is C[C@H](NC(=O)/C=C/C(=O)c1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide?
The InChIKey is JVCNTLQUUOAWAG-GSBMPADHSA-N. The full InChI is InChI=1S/C22H25F2NO2/c1-13(22-10-14-6-15(11-22)8-16(7-14)12-22)25-21(27)5-4-20(26)17-2-3-18(23)19(24)9-17/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,25,27)/b5-4+/t13-,14?,15?,16?,22?/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide?
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide has a molecular weight of 373.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide is sourced from PubChem (CID 9046368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).