(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one

C26H28FN3O3 — CID 126467188

IUPAC(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILESCN(Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1)Cc1ccon1
InChIInChI=1S/C26H28FN3O3/c1-29(19-23-12-15-32-28-23)18-21-5-3-7-25(17-21)33-24-10-13-30(14-11-24)26(31)9-8-20-4-2-6-22(27)16-20/h2-9,12,15-17,24H,10-11,13-14,18-19H2,1H3/b9-8+
InChIKeyGACPUUALOIFCOJ-CMDGGOBGSA-N
MW449.53 g/mol
LogP4.53
Rot. Bonds8

About (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 126467188) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID126467188
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILESCN(Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1)Cc1ccon1
InChIInChI=1S/C26H28FN3O3/c1-29(19-23-12-15-32-28-23)18-21-5-3-7-25(17-21)33-24-10-13-30(14-11-24)26(31)9-8-20-4-2-6-22(27)16-20/h2-9,12,15-17,24H,10-11,13-14,18-19H2,1H3/b9-8+
InChIKeyGACPUUALOIFCOJ-CMDGGOBGSA-N
XLogP4.53
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one (CID 126467188) is (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one is CN(Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1)Cc1ccon1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GACPUUALOIFCOJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-29(19-23-12-15-32-28-23)18-21-5-3-7-25(17-21)33-24-10-13-30(14-11-24)26(31)9-8-20-4-2-6-22(27)16-20/h2-9,12,15-17,24H,10-11,13-14,18-19H2,1H3/b9-8+.
What are the key properties of (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 449.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126467188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).