1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine

C34H38F2N2O2 — CID 155464178

IUPAC1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CN(C)C)c(OC)c4)c3C)c2C)cc(F)c1CN(C)C
InChIInChI=1S/C34H38F2N2O2/c1-21-25(23-15-31(35)29(19-37(3)4)33(17-23)39-7)11-9-13-27(21)28-14-10-12-26(22(28)2)24-16-32(36)30(20-38(5)6)34(18-24)40-8/h9-18H,19-20H2,1-8H3
InChIKeyGHJRNTPKNXGFAF-UHFFFAOYSA-N
MW544.69 g/mol
LogP7.72
Rot. Bonds9

About 1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine

1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine (PubChem CID 155464178) has the molecular formula C34H38F2N2O2 and a molecular weight of 544.69 g/mol. Its IUPAC name is 1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine
PubChem CID155464178
Molecular FormulaC34H38F2N2O2
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Name1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CN(C)C)c(OC)c4)c3C)c2C)cc(F)c1CN(C)C
InChIInChI=1S/C34H38F2N2O2/c1-21-25(23-15-31(35)29(19-37(3)4)33(17-23)39-7)11-9-13-27(21)28-14-10-12-26(22(28)2)24-16-32(36)30(20-38(5)6)34(18-24)40-8/h9-18H,19-20H2,1-8H3
InChIKeyGHJRNTPKNXGFAF-UHFFFAOYSA-N
XLogP7.72
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine (CID 155464178) is 1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine is COc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CN(C)C)c(OC)c4)c3C)c2C)cc(F)c1CN(C)C.
What is the InChIKey of 1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine?
The InChIKey is GHJRNTPKNXGFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N2O2/c1-21-25(23-15-31(35)29(19-37(3)4)33(17-23)39-7)11-9-13-27(21)28-14-10-12-26(22(28)2)24-16-32(36)30(20-38(5)6)34(18-24)40-8/h9-18H,19-20H2,1-8H3.
What are the key properties of 1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine?
1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine has a molecular weight of 544.69 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 155464178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).