(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide

C23H21FN2O2 — CID 20791748

IUPAC(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N[C@@H](C)c2cccc(Oc3cccnc3)c2)cc1F
InChIInChI=1S/C23H21FN2O2/c1-16-8-9-18(13-22(16)24)10-11-23(27)26-17(2)19-5-3-6-20(14-19)28-21-7-4-12-25-15-21/h3-15,17H,1-2H3,(H,26,27)/b11-10+/t17-/m0/s1
InChIKeyMPXWREGHXVCFQG-DVQDXYAYSA-N
MW376.43 g/mol
LogP5.21
Rot. Bonds6

About (E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide

(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide (PubChem CID 20791748) has the molecular formula C23H21FN2O2 and a molecular weight of 376.43 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
PubChem CID20791748
Molecular FormulaC23H21FN2O2
Molecular Weight376.43 g/mol
Exact Mass376.16
IUPAC Name(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N[C@@H](C)c2cccc(Oc3cccnc3)c2)cc1F
InChIInChI=1S/C23H21FN2O2/c1-16-8-9-18(13-22(16)24)10-11-23(27)26-17(2)19-5-3-6-20(14-19)28-21-7-4-12-25-15-21/h3-15,17H,1-2H3,(H,26,27)/b11-10+/t17-/m0/s1
InChIKeyMPXWREGHXVCFQG-DVQDXYAYSA-N
XLogP5.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.21
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)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473276
3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide
CID 91100746
(E)-3-(3-methylphenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791769
(E)-3-pyridin-4-yl-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791792
(E)-3-(4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10428785
(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide
CID 10023539
(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473232
(E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide
CID 166229813
(E)-3-(4-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473280
(E)-3-phenyl-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 20791754
(E)-3-(3-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473294
(E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 38091744

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide (CID 20791748) is (E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)N[C@@H](C)c2cccc(Oc3cccnc3)c2)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide?
The InChIKey is MPXWREGHXVCFQG-DVQDXYAYSA-N. The full InChI is InChI=1S/C23H21FN2O2/c1-16-8-9-18(13-22(16)24)10-11-23(27)26-17(2)19-5-3-6-20(14-19)28-21-7-4-12-25-15-21/h3-15,17H,1-2H3,(H,26,27)/b11-10+/t17-/m0/s1.
What are the key properties of (E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide?
(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide has a molecular weight of 376.43 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 20791748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).