[5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate

C26H28FN3O3 — CID 90070211

IUPAC[5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate
SMILESCOc1cc(F)cc(-c2cncc(-c3ccc(C)c(OC(C)=O)c3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C26H28FN3O3/c1-16-4-5-18(12-25(16)33-17(2)31)23-14-29-15-24(19-10-20(27)13-22(11-19)32-3)26(23)30-8-6-21(28)7-9-30/h4-5,10-15,21H,6-9,28H2,1-3H3
InChIKeyHJHUHVNVMZDMND-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.72
Rot. Bonds5

About [5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate

[5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate (PubChem CID 90070211) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is [5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate
PubChem CID90070211
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name[5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate
SMILESCOc1cc(F)cc(-c2cncc(-c3ccc(C)c(OC(C)=O)c3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C26H28FN3O3/c1-16-4-5-18(12-25(16)33-17(2)31)23-14-29-15-24(19-10-20(27)13-22(11-19)32-3)26(23)30-8-6-21(28)7-9-30/h4-5,10-15,21H,6-9,28H2,1-3H3
InChIKeyHJHUHVNVMZDMND-UHFFFAOYSA-N
XLogP4.72
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3,5-Dimethylphenoxy)methyl]-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
CID 90070225
4-[3-[4-(Benzylamino)piperidin-1-yl]propoxy]-7-pyridin-3-ylchromen-2-one
CID 172440081
4-[3-[4-[(3-Methoxyphenyl)methylamino]piperidin-1-yl]propoxy]-7-pyridin-3-ylchromen-2-one
CID 172446177
4-[3-[4-[(3-Fluorophenyl)methylamino]piperidin-1-yl]propoxy]-7-pyridin-3-ylchromen-2-one
CID 172449960
4-[3-[4-[(4-Fluorophenyl)methylamino]piperidin-1-yl]propoxy]-7-pyridin-3-ylchromen-2-one
CID 172451708
4-[3-[(1-Benzylpiperidin-4-yl)amino]propoxy]-7-(2-fluoro-4-pyridinyl)chromen-2-one
CID 172451846
4-[3-[4-[(4-Methylphenyl)methylamino]piperidin-1-yl]propoxy]-7-pyridin-3-ylchromen-2-one
CID 172454966
4-[3-[4-[(4-Methoxyphenyl)methylamino]piperidin-1-yl]propoxy]-7-pyridin-3-ylchromen-2-one
CID 172456686
4-[3-[(1-Benzylpiperidin-4-yl)amino]propoxy]-7-(6-fluoro-3-pyridinyl)chromen-2-one
CID 172458815
3-[[[1-[3-(2-Oxo-7-pyridin-3-ylchromen-4-yl)oxypropyl]piperidin-4-yl]amino]methyl]benzonitrile
CID 172466926
4-[3-[4-[Benzyl(methyl)amino]piperidin-1-yl]propoxy]-7-(6-fluoro-3-pyridinyl)chromen-2-one
CID 172467768
4-[3-[4-[(2-Fluorophenyl)methylamino]piperidin-1-yl]propoxy]-7-pyridin-3-ylchromen-2-one
CID 172468152

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate?
The IUPAC name of [5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate (CID 90070211) is [5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate.
What is the SMILES notation for [5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate?
The canonical SMILES for [5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate is COc1cc(F)cc(-c2cncc(-c3ccc(C)c(OC(C)=O)c3)c2N2CCC(N)CC2)c1.
What is the InChIKey of [5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate?
The InChIKey is HJHUHVNVMZDMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-16-4-5-18(12-25(16)33-17(2)31)23-14-29-15-24(19-10-20(27)13-22(11-19)32-3)26(23)30-8-6-21(28)7-9-30/h4-5,10-15,21H,6-9,28H2,1-3H3.
What are the key properties of [5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate?
[5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate has a molecular weight of 449.53 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-2-methylphenyl] acetate is sourced from PubChem (CID 90070211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).