1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine

C32H34F2N2O2 — CID 155463697

IUPAC1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1c(F)cc(-c2cccc(-c3cccc(-c4cc(F)c(CNC)c(OC)c4)c3C)c2C)cc1OC
InChIInChI=1S/C32H34F2N2O2/c1-19-23(21-13-29(33)27(17-35-3)31(15-21)37-5)9-7-11-25(19)26-12-8-10-24(20(26)2)22-14-30(34)28(18-36-4)32(16-22)38-6/h7-16,35-36H,17-18H2,1-6H3
InChIKeyDJWPHRKAJBNNQO-UHFFFAOYSA-N
MW516.63 g/mol
LogP7.04
Rot. Bonds9

About 1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine

1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine (PubChem CID 155463697) has the molecular formula C32H34F2N2O2 and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine
PubChem CID155463697
Molecular FormulaC32H34F2N2O2
Molecular Weight516.63 g/mol
Exact Mass516.26
IUPAC Name1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1c(F)cc(-c2cccc(-c3cccc(-c4cc(F)c(CNC)c(OC)c4)c3C)c2C)cc1OC
InChIInChI=1S/C32H34F2N2O2/c1-19-23(21-13-29(33)27(17-35-3)31(15-21)37-5)9-7-11-25(19)26-12-8-10-24(20(26)2)22-14-30(34)28(18-36-4)32(16-22)38-6/h7-16,35-36H,17-18H2,1-6H3
InChIKeyDJWPHRKAJBNNQO-UHFFFAOYSA-N
XLogP7.04
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine (CID 155463697) is 1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine is CNCc1c(F)cc(-c2cccc(-c3cccc(-c4cc(F)c(CNC)c(OC)c4)c3C)c2C)cc1OC.
What is the InChIKey of 1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine?
The InChIKey is DJWPHRKAJBNNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N2O2/c1-19-23(21-13-29(33)27(17-35-3)31(15-21)37-5)9-7-11-25(19)26-12-8-10-24(20(26)2)22-14-30(34)28(18-36-4)32(16-22)38-6/h7-16,35-36H,17-18H2,1-6H3.
What are the key properties of 1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine?
1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine has a molecular weight of 516.63 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 155463697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).