2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde

C22H23Cl2FN2O5 — CID 155086661

IUPAC2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde
SMILESCNc1cc(C(=O)N2CCC(O)(COc3ccc(Cl)cc3Cl)CC2)c(F)cc1OCC=O
InChIInChI=1S/C22H23Cl2FN2O5/c1-26-18-11-15(17(25)12-20(18)31-9-8-28)21(29)27-6-4-22(30,5-7-27)13-32-19-3-2-14(23)10-16(19)24/h2-3,8,10-12,26,30H,4-7,9,13H2,1H3
InChIKeyIMFFJNBAWMILTM-UHFFFAOYSA-N
MW485.34 g/mol
LogP3.80
Rot. Bonds8

About 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde

2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde (PubChem CID 155086661) has the molecular formula C22H23Cl2FN2O5 and a molecular weight of 485.34 g/mol. Its IUPAC name is 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde
PubChem CID155086661
Molecular FormulaC22H23Cl2FN2O5
Molecular Weight485.34 g/mol
Exact Mass484.10
IUPAC Name2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde
SMILESCNc1cc(C(=O)N2CCC(O)(COc3ccc(Cl)cc3Cl)CC2)c(F)cc1OCC=O
InChIInChI=1S/C22H23Cl2FN2O5/c1-26-18-11-15(17(25)12-20(18)31-9-8-28)21(29)27-6-4-22(30,5-7-27)13-32-19-3-2-14(23)10-16(19)24/h2-3,8,10-12,26,30H,4-7,9,13H2,1H3
InChIKeyIMFFJNBAWMILTM-UHFFFAOYSA-N
XLogP3.80
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde 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

6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226515
2-[5-fluoro-4-[3-[(3-methanimidoylphenyl)methoxy]azetidine-1-carbonyl]-2-(methylamino)phenoxy]acetaldehyde
CID 155086729
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155991224
N-(4-chloro-2-methylphenyl)-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide
CID 136518198
(5-chloro-2-fluorophenyl)-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]methanone
CID 136533613
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 39711810
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
N-(4-chloro-2-fluorophenyl)-4-(2,4-dichlorophenoxy)butanamide
CID 2165687
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091
[2-(2,4-dichlorophenoxy)phenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119562310
4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide
CID 17256499

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde?
The IUPAC name of 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde (CID 155086661) is 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde.
What is the SMILES notation for 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde?
The canonical SMILES for 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde is CNc1cc(C(=O)N2CCC(O)(COc3ccc(Cl)cc3Cl)CC2)c(F)cc1OCC=O.
What is the InChIKey of 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde?
The InChIKey is IMFFJNBAWMILTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O5/c1-26-18-11-15(17(25)12-20(18)31-9-8-28)21(29)27-6-4-22(30,5-7-27)13-32-19-3-2-14(23)10-16(19)24/h2-3,8,10-12,26,30H,4-7,9,13H2,1H3.
What are the key properties of 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde?
2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde has a molecular weight of 485.34 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde is sourced from PubChem (CID 155086661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).