2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine

C28H25BrFN5 — CID 3010843

IUPAC2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
SMILESFc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H25BrFN5/c29-24-10-5-21(6-11-24)15-16-34(18-26-14-9-23-3-1-2-4-27(23)32-26)19-28-33-31-20-35(28)17-22-7-12-25(30)13-8-22/h1-14,20H,15-19H2
InChIKeyHBKLYRXHXCINLE-UHFFFAOYSA-N
MW530.45 g/mol
LogP6.02
Rot. Bonds9

About 2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine

2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine (PubChem CID 3010843) has the molecular formula C28H25BrFN5 and a molecular weight of 530.45 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
PubChem CID3010843
Molecular FormulaC28H25BrFN5
Molecular Weight530.45 g/mol
Exact Mass529.13
IUPAC Name2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
SMILESFc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H25BrFN5/c29-24-10-5-21(6-11-24)15-16-34(18-26-14-9-23-3-1-2-4-27(23)32-26)19-28-33-31-20-35(28)17-22-7-12-25(30)13-8-22/h1-14,20H,15-19H2
InChIKeyHBKLYRXHXCINLE-UHFFFAOYSA-N
XLogP6.02
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
The IUPAC name of 2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine (CID 3010843) is 2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine is Fc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
The InChIKey is HBKLYRXHXCINLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrFN5/c29-24-10-5-21(6-11-24)15-16-34(18-26-14-9-23-3-1-2-4-27(23)32-26)19-28-33-31-20-35(28)17-22-7-12-25(30)13-8-22/h1-14,20H,15-19H2.
What are the key properties of 2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine has a molecular weight of 530.45 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine is sourced from PubChem (CID 3010843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).