2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine

C35H39BrFN3 — CID 130443794

IUPAC2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine
SMILESCc1ccc(Br)cc1CCNCc1ccc(/C=C\c2ccnc3cc(CCC4CCNCC4)c(C)cc23)c(F)c1
InChIInChI=1S/C35H39BrFN3/c1-24-3-10-32(36)21-31(24)13-17-39-23-27-5-6-29(34(37)20-27)9-8-28-14-18-40-35-22-30(25(2)19-33(28)35)7-4-26-11-15-38-16-12-26/h3,5-6,8-10,14,18-22,26,38-39H,4,7,11-13,15-17,23H2,1-2H3/b9-8-
InChIKeyVUCHAEJQIHAMHU-HJWRWDBZSA-N
MW600.62 g/mol
LogP8.19
Rot. Bonds10

About 2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine

2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine (PubChem CID 130443794) has the molecular formula C35H39BrFN3 and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine
PubChem CID130443794
Molecular FormulaC35H39BrFN3
Molecular Weight600.62 g/mol
Exact Mass599.23
IUPAC Name2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine
SMILESCc1ccc(Br)cc1CCNCc1ccc(/C=C\c2ccnc3cc(CCC4CCNCC4)c(C)cc23)c(F)c1
InChIInChI=1S/C35H39BrFN3/c1-24-3-10-32(36)21-31(24)13-17-39-23-27-5-6-29(34(37)20-27)9-8-28-14-18-40-35-22-30(25(2)19-33(28)35)7-4-26-11-15-38-16-12-26/h3,5-6,8-10,14,18-22,26,38-39H,4,7,11-13,15-17,23H2,1-2H3/b9-8-
InChIKeyVUCHAEJQIHAMHU-HJWRWDBZSA-N
XLogP8.19
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine?
The IUPAC name of 2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine (CID 130443794) is 2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine is Cc1ccc(Br)cc1CCNCc1ccc(/C=C\c2ccnc3cc(CCC4CCNCC4)c(C)cc23)c(F)c1.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine?
The InChIKey is VUCHAEJQIHAMHU-HJWRWDBZSA-N. The full InChI is InChI=1S/C35H39BrFN3/c1-24-3-10-32(36)21-31(24)13-17-39-23-27-5-6-29(34(37)20-27)9-8-28-14-18-40-35-22-30(25(2)19-33(28)35)7-4-26-11-15-38-16-12-26/h3,5-6,8-10,14,18-22,26,38-39H,4,7,11-13,15-17,23H2,1-2H3/b9-8-.
What are the key properties of 2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine?
2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine has a molecular weight of 600.62 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 130443794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).