(E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide

C23H26F2N2O2 — CID 142190356

IUPAC(E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(F)c(/C=C/C(=O)NC(C)c2ccc(F)c(N3CCOCC3)c2)c1
InChIInChI=1S/C23H26F2N2O2/c1-3-17-4-7-20(24)19(14-17)6-9-23(28)26-16(2)18-5-8-21(25)22(15-18)27-10-12-29-13-11-27/h4-9,14-16H,3,10-13H2,1-2H3,(H,26,28)/b9-6+
InChIKeyZXXJCWWQAOGNBW-RMKNXTFCSA-N
MW400.47 g/mol
LogP4.25
Rot. Bonds6

About (E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide

(E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide (PubChem CID 142190356) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is (E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
PubChem CID142190356
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Name(E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(F)c(/C=C/C(=O)NC(C)c2ccc(F)c(N3CCOCC3)c2)c1
InChIInChI=1S/C23H26F2N2O2/c1-3-17-4-7-20(24)19(14-17)6-9-23(28)26-16(2)18-5-8-21(25)22(15-18)27-10-12-29-13-11-27/h4-9,14-16H,3,10-13H2,1-2H3,(H,26,28)/b9-6+
InChIKeyZXXJCWWQAOGNBW-RMKNXTFCSA-N
XLogP4.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1S)-1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]-3-phenylprop-2-enamide
CID 11473692
(E)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]-3-phenylprop-2-enamide
CID 58633349
(E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide
CID 58633303
3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 91224360
(E)-3-(2-methylphenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744351
(E)-3-(3-fluorophenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744300
(E)-3-(3-methylphenyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 48664048
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11233922
methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
CID 89360118
(E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide
CID 22605666
(E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
CID 58633339
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide (CID 142190356) is (E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide is CCc1ccc(F)c(/C=C/C(=O)NC(C)c2ccc(F)c(N3CCOCC3)c2)c1.
What is the InChIKey of (E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The InChIKey is ZXXJCWWQAOGNBW-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c1-3-17-4-7-20(24)19(14-17)6-9-23(28)26-16(2)18-5-8-21(25)22(15-18)27-10-12-29-13-11-27/h4-9,14-16H,3,10-13H2,1-2H3,(H,26,28)/b9-6+.
What are the key properties of (E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
(E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide has a molecular weight of 400.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 142190356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).