(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one

C26H29FN4O3 — CID 26345083

IUPAC(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILESCc1nonc1CN(C)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1
InChIInChI=1S/C26H29FN4O3/c1-19-25(29-34-28-19)18-30(2)17-21-6-4-8-24(16-21)33-23-11-13-31(14-12-23)26(32)10-9-20-5-3-7-22(27)15-20/h3-10,15-16,23H,11-14,17-18H2,1-2H3/b10-9+
InChIKeyCJIPWDFQEQBOMH-MDZDMXLPSA-N
MW464.54 g/mol
LogP4.23
Rot. Bonds8

About (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 26345083) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID26345083
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILESCc1nonc1CN(C)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1
InChIInChI=1S/C26H29FN4O3/c1-19-25(29-34-28-19)18-30(2)17-21-6-4-8-24(16-21)33-23-11-13-31(14-12-23)26(32)10-9-20-5-3-7-22(27)15-20/h3-10,15-16,23H,11-14,17-18H2,1-2H3/b10-9+
InChIKeyCJIPWDFQEQBOMH-MDZDMXLPSA-N
XLogP4.23
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 30726225
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 84563478
N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide
CID 72689495
5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 74498971
[3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone
CID 42331403
6-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45167036
2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone
CID 26349511
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45186718
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
2-(3-fluorophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]ethanone
CID 50846863

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one (CID 26345083) is (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one is Cc1nonc1CN(C)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CJIPWDFQEQBOMH-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-19-25(29-34-28-19)18-30(2)17-21-6-4-8-24(16-21)33-23-11-13-31(14-12-23)26(32)10-9-20-5-3-7-22(27)15-20/h3-10,15-16,23H,11-14,17-18H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 464.54 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26345083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).