1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

C24H26F4N2O5 — CID 86735492

IUPAC1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cc(F)ccc1C1(CCCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)OCCO1
InChIInChI=1S/C24H26F4N2O5/c25-19-5-6-20(21(16-19)30(32)33)23(34-13-14-35-23)7-2-10-29-11-8-22(31,9-12-29)17-3-1-4-18(15-17)24(26,27)28/h1,3-6,15-16,31H,2,7-14H2
InChIKeyGYJKLMDJHWFNDK-UHFFFAOYSA-N
MW498.47 g/mol
LogP4.72
Rot. Bonds7

About 1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 86735492) has the molecular formula C24H26F4N2O5 and a molecular weight of 498.47 g/mol. Its IUPAC name is 1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID86735492
Molecular FormulaC24H26F4N2O5
Molecular Weight498.47 g/mol
Exact Mass498.18
IUPAC Name1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cc(F)ccc1C1(CCCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)OCCO1
InChIInChI=1S/C24H26F4N2O5/c25-19-5-6-20(21(16-19)30(32)33)23(34-13-14-35-23)7-2-10-29-11-8-22(31,9-12-29)17-3-1-4-18(15-17)24(26,27)28/h1,3-6,15-16,31H,2,7-14H2
InChIKeyGYJKLMDJHWFNDK-UHFFFAOYSA-N
XLogP4.72
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chlorophenyl)-1-[3-[4-(4-fluoro-2-nitrophenyl)-4-methyl-1,3-dioxetan-2-yl]propyl]piperidin-4-ol
CID 54292524
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 69461359
1-[2-(1,4-dioxan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 138808593
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
CID 154370321
1-(furan-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3784702
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 56901291
1-(4-chloro-2-methylphenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
CID 20560278
(3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98228058
N-(2,6-dimethylphenyl)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propanamide
CID 171986071
N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine
CID 59083728

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 86735492) is 1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is O=[N+]([O-])c1cc(F)ccc1C1(CCCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)OCCO1.
What is the InChIKey of 1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is GYJKLMDJHWFNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N2O5/c25-19-5-6-20(21(16-19)30(32)33)23(34-13-14-35-23)7-2-10-29-11-8-22(31,9-12-29)17-3-1-4-18(15-17)24(26,27)28/h1,3-6,15-16,31H,2,7-14H2.
What are the key properties of 1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 498.47 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-fluoro-2-nitrophenyl)-1,3-dioxolan-2-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 86735492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).