(E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide

C23H19F3N2O3 — CID 166229813

IUPAC(E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)C(O)c1c(F)cccc1F
InChIInChI=1S/C23H19F3N2O3/c1-14(23(30)22-17(24)5-2-6-18(22)25)28-21(29)10-8-15-7-9-20(19(26)12-15)31-16-4-3-11-27-13-16/h2-14,23,30H,1H3,(H,28,29)/b10-8+
InChIKeyGLQFWPCVYLRULN-CSKARUKUSA-N
MW428.41 g/mol
LogP4.54
Rot. Bonds7

About (E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide

(E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide (PubChem CID 166229813) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is (E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide
PubChem CID166229813
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name(E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)C(O)c1c(F)cccc1F
InChIInChI=1S/C23H19F3N2O3/c1-14(23(30)22-17(24)5-2-6-18(22)25)28-21(29)10-8-15-7-9-20(19(26)12-15)31-16-4-3-11-27-13-16/h2-14,23,30H,1H3,(H,28,29)/b10-8+
InChIKeyGLQFWPCVYLRULN-CSKARUKUSA-N
XLogP4.54
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
CID 20791748
[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 166205977
(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide
CID 56578279
(E)-3-(4-acetamidophenyl)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]prop-2-enamide
CID 47740224
(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-N-[2-(3-methoxy-4-methylphenyl)ethyl]prop-2-enamide
CID 166213046
(E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 38091744
(E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473276
(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 166255508
[2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 166206002
N-[3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39188207
(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one
CID 56511102
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide (CID 166229813) is (E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide is CC(NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)C(O)c1c(F)cccc1F.
What is the InChIKey of (E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide?
The InChIKey is GLQFWPCVYLRULN-CSKARUKUSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-14(23(30)22-17(24)5-2-6-18(22)25)28-21(29)10-8-15-7-9-20(19(26)12-15)31-16-4-3-11-27-13-16/h2-14,23,30H,1H3,(H,28,29)/b10-8+.
What are the key properties of (E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide?
(E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide has a molecular weight of 428.41 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 166229813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).