2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide

C29H29BrClFN2O4 — CID 166348171

IUPAC2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide
SMILESCc1cc(Oc2cc(Cl)ccc2CN(C)C(=O)C(=O)N2CCCC(C(O)c3ccc(Br)cc3)C2)ccc1F
InChIInChI=1S/C29H29BrClFN2O4/c1-18-14-24(11-12-25(18)32)38-26-15-23(31)10-7-20(26)16-33(2)28(36)29(37)34-13-3-4-21(17-34)27(35)19-5-8-22(30)9-6-19/h5-12,14-15,21,27,35H,3-4,13,16-17H2,1-2H3
InChIKeyGBQMUNQWNJYNJU-UHFFFAOYSA-N
MW603.92 g/mol
LogP6.27
Rot. Bonds6

About 2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide

2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide (PubChem CID 166348171) has the molecular formula C29H29BrClFN2O4 and a molecular weight of 603.92 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide
PubChem CID166348171
Molecular FormulaC29H29BrClFN2O4
Molecular Weight603.92 g/mol
Exact Mass602.10
IUPAC Name2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide
SMILESCc1cc(Oc2cc(Cl)ccc2CN(C)C(=O)C(=O)N2CCCC(C(O)c3ccc(Br)cc3)C2)ccc1F
InChIInChI=1S/C29H29BrClFN2O4/c1-18-14-24(11-12-25(18)32)38-26-15-23(31)10-7-20(26)16-33(2)28(36)29(37)34-13-3-4-21(17-34)27(35)19-5-8-22(30)9-6-19/h5-12,14-15,21,27,35H,3-4,13,16-17H2,1-2H3
InChIKeyGBQMUNQWNJYNJU-UHFFFAOYSA-N
XLogP6.27
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.92
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide 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

3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea
CID 167881893
N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide
CID 166345607
N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-2-oxoacetamide;2,2,2-trifluoroacetic acid
CID 166354315
[3-[(S)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 160998375
tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate
CID 167946959
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 166353514
N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide
CID 166352691
tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166345135
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
1-(4-chlorobenzoyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 112790483
N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 166354186
(3-chloro-4-methylphenyl)-[3-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 157456010

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide?
The IUPAC name of 2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide (CID 166348171) is 2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for 2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide?
The canonical SMILES for 2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide is Cc1cc(Oc2cc(Cl)ccc2CN(C)C(=O)C(=O)N2CCCC(C(O)c3ccc(Br)cc3)C2)ccc1F.
What is the InChIKey of 2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide?
The InChIKey is GBQMUNQWNJYNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrClFN2O4/c1-18-14-24(11-12-25(18)32)38-26-15-23(31)10-7-20(26)16-33(2)28(36)29(37)34-13-3-4-21(17-34)27(35)19-5-8-22(30)9-6-19/h5-12,14-15,21,27,35H,3-4,13,16-17H2,1-2H3.
What are the key properties of 2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide?
2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide has a molecular weight of 603.92 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 166348171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).