1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine

C32H40F2N2O2 — CID 155464096

IUPAC1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine
SMILESCOc1cc(-c2cccc(-c3cccc(OCCCN4CCC(F)CC4)c3C)c2C)cc(F)c1CN(C)C
InChIInChI=1S/C32H40F2N2O2/c1-22-26(24-19-30(34)29(21-35(3)4)32(20-24)37-5)9-6-10-27(22)28-11-7-12-31(23(28)2)38-18-8-15-36-16-13-25(33)14-17-36/h6-7,9-12,19-20,25H,8,13-18,21H2,1-5H3
InChIKeyBDSDLUCKVOCHIV-UHFFFAOYSA-N
MW522.68 g/mol
LogP7.05
Rot. Bonds10

About 1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine

1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine (PubChem CID 155464096) has the molecular formula C32H40F2N2O2 and a molecular weight of 522.68 g/mol. Its IUPAC name is 1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine
PubChem CID155464096
Molecular FormulaC32H40F2N2O2
Molecular Weight522.68 g/mol
Exact Mass522.31
IUPAC Name1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine
SMILESCOc1cc(-c2cccc(-c3cccc(OCCCN4CCC(F)CC4)c3C)c2C)cc(F)c1CN(C)C
InChIInChI=1S/C32H40F2N2O2/c1-22-26(24-19-30(34)29(21-35(3)4)32(20-24)37-5)9-6-10-27(22)28-11-7-12-31(23(28)2)38-18-8-15-36-16-13-25(33)14-17-36/h6-7,9-12,19-20,25H,8,13-18,21H2,1-5H3
InChIKeyBDSDLUCKVOCHIV-UHFFFAOYSA-N
XLogP7.05
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-3-methoxyphenyl]-N,N-dimethylmethanamine
CID 155464099
1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine
CID 155464178
methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate
CID 155464095
1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol
CID 134282493
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
CID 155379511
tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid
CID 67854468
4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol
CID 155463994
1-[3-[3-(2,3-dihydro-1H-inden-4-yl)-2-methylphenoxy]propyl]piperidin-4-ol
CID 138616878
1-[3-(2-fluoro-6-methoxyphenoxy)propyl]pyrrolidine
CID 135155342
[2-fluoro-4-[3-(3-fluoro-4-methylphenyl)-2-methylphenyl]-6-methoxyphenyl]methanamine
CID 159459194
4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine
CID 67538487
1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine
CID 142298746

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine (CID 155464096) is 1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine is COc1cc(-c2cccc(-c3cccc(OCCCN4CCC(F)CC4)c3C)c2C)cc(F)c1CN(C)C.
What is the InChIKey of 1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine?
The InChIKey is BDSDLUCKVOCHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N2O2/c1-22-26(24-19-30(34)29(21-35(3)4)32(20-24)37-5)9-6-10-27(22)28-11-7-12-31(23(28)2)38-18-8-15-36-16-13-25(33)14-17-36/h6-7,9-12,19-20,25H,8,13-18,21H2,1-5H3.
What are the key properties of 1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine?
1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine has a molecular weight of 522.68 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 155464096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).