2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone

C30H31FN4O3 — CID 26349511

IUPAC2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone
SMILESCN(Cc1cccc(OC2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1)Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C30H31FN4O3/c1-34(21-28-32-33-30(38-28)24-7-3-2-4-8-24)20-23-6-5-9-27(18-23)37-26-14-16-35(17-15-26)29(36)19-22-10-12-25(31)13-11-22/h2-13,18,26H,14-17,19-21H2,1H3
InChIKeyXCGGINGGAZKHEL-UHFFFAOYSA-N
MW514.60 g/mol
LogP5.12
Rot. Bonds9

About 2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone (PubChem CID 26349511) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone
PubChem CID26349511
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Name2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone
SMILESCN(Cc1cccc(OC2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1)Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C30H31FN4O3/c1-34(21-28-32-33-30(38-28)24-7-3-2-4-8-24)20-23-6-5-9-27(18-23)37-26-14-16-35(17-15-26)29(36)19-22-10-12-25(31)13-11-22/h2-13,18,26H,14-17,19-21H2,1H3
InChIKeyXCGGINGGAZKHEL-UHFFFAOYSA-N
XLogP5.12
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-phenylethanone
CID 110396939
(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
2-(3-fluorophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]ethanone
CID 50846863
[3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone
CID 42331403
(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
1-(4-benzylpiperidin-1-yl)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 110334025
2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine
CID 155823058
1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 139023328
1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
CID 47551172
1-(4-methoxy-3-methylphenyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 60589437
1-[4-(3-ethylphenoxy)piperidin-1-yl]propan-1-one
CID 110603192
1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 121160857

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone?
The IUPAC name of 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) is 2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone is CN(Cc1cccc(OC2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1)Cc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone?
The InChIKey is XCGGINGGAZKHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-34(21-28-32-33-30(38-28)24-7-3-2-4-8-24)20-23-6-5-9-27(18-23)37-26-14-16-35(17-15-26)29(36)19-22-10-12-25(31)13-11-22/h2-13,18,26H,14-17,19-21H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone has a molecular weight of 514.60 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 26349511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).