5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine

C26H25BrClFN2O3 — CID 175927155

IUPAC5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine
SMILESCOc1cc(Br)cnc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C26H25BrClFN2O3/c1-26(20-7-6-18(28)13-21(20)29)33-23-5-3-4-19(25(23)34-26)16-8-10-31(11-9-16)15-22-24(32-2)12-17(27)14-30-22/h3-7,12-14,16H,8-11,15H2,1-2H3
InChIKeyNXTXGYXNPAMPBF-UHFFFAOYSA-N
MW547.85 g/mol
LogP6.67
Rot. Bonds5

About 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine

5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine (PubChem CID 175927155) has the molecular formula C26H25BrClFN2O3 and a molecular weight of 547.85 g/mol. Its IUPAC name is 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine.

Molecular Properties

Compound Name5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine
PubChem CID175927155
Molecular FormulaC26H25BrClFN2O3
Molecular Weight547.85 g/mol
Exact Mass546.07
IUPAC Name5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine
SMILESCOc1cc(Br)cnc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C26H25BrClFN2O3/c1-26(20-7-6-18(28)13-21(20)29)33-23-5-3-4-19(25(23)34-26)16-8-10-31(11-9-16)15-22-24(32-2)12-17(27)14-30-22/h3-7,12-14,16H,8-11,15H2,1-2H3
InChIKeyNXTXGYXNPAMPBF-UHFFFAOYSA-N
XLogP6.67
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.85
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine 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

5-[6-({4-[2-(4-chloro-2-fluorophenyl)-2-methyl-2H-1,3-benzodioxol-4-yl]piperidin-1-yl}methyl)-5-methylpyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-2-one
CID 168073022
3-[[6-[[4-[2-(4-Chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]pyridine
CID 160033763
5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine
CID 166020698
5-chloro-2-[(2R)-4-(3,3-difluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine
CID 166020795
N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide
CID 167011427
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-3-carboximidamide
CID 168072926
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-(2-methoxyethyl)pyridine-3-carboximidamide
CID 168072948
5-Bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylpyridine
CID 168072988
6-[[4-[2-(4-Chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)pyridine-3-carbonitrile
CID 168073010
6-[[4-[2-(4-Chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-3-carbonitrile
CID 168073011
2-[[4-[2-(4-Chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-(2-methoxyethyl)pyridine
CID 168817254
2-[[4-[2-(4-Chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine
CID 168817268

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine?
The IUPAC name of 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine (CID 175927155) is 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine.
What is the SMILES notation for 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine?
The canonical SMILES for 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine is COc1cc(Br)cnc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1.
What is the InChIKey of 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine?
The InChIKey is NXTXGYXNPAMPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClFN2O3/c1-26(20-7-6-18(28)13-21(20)29)33-23-5-3-4-19(25(23)34-26)16-8-10-31(11-9-16)15-22-24(32-2)12-17(27)14-30-22/h3-7,12-14,16H,8-11,15H2,1-2H3.
What are the key properties of 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine?
5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine has a molecular weight of 547.85 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methoxypyridine is sourced from PubChem (CID 175927155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).