N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine

C26H31FN6 — CID 57034039

IUPACN-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine
SMILESCN(Cc1ccccc1)C1CCN(CC(F)Cc2c[nH]c3ccc(-c4ncn[nH]4)cc23)CC1
InChIInChI=1S/C26H31FN6/c1-32(16-19-5-3-2-4-6-19)23-9-11-33(12-10-23)17-22(27)13-21-15-28-25-8-7-20(14-24(21)25)26-29-18-30-31-26/h2-8,14-15,18,22-23,28H,9-13,16-17H2,1H3,(H,29,30,31)
InChIKeyWTGRLDQNYLCXFH-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.43
Rot. Bonds8

About N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine

N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine (PubChem CID 57034039) has the molecular formula C26H31FN6 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine
PubChem CID57034039
Molecular FormulaC26H31FN6
Molecular Weight446.57 g/mol
Exact Mass446.26
IUPAC NameN-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine
SMILESCN(Cc1ccccc1)C1CCN(CC(F)Cc2c[nH]c3ccc(-c4ncn[nH]4)cc23)CC1
InChIInChI=1S/C26H31FN6/c1-32(16-19-5-3-2-4-6-19)23-9-11-33(12-10-23)17-22(27)13-21-15-28-25-8-7-20(14-24(21)25)26-29-18-30-31-26/h2-8,14-15,18,22-23,28H,9-13,16-17H2,1H3,(H,29,30,31)
InChIKeyWTGRLDQNYLCXFH-UHFFFAOYSA-N
XLogP4.43
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine?
The IUPAC name of N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine (CID 57034039) is N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine?
The canonical SMILES for N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine is CN(Cc1ccccc1)C1CCN(CC(F)Cc2c[nH]c3ccc(-c4ncn[nH]4)cc23)CC1.
What is the InChIKey of N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine?
The InChIKey is WTGRLDQNYLCXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6/c1-32(16-19-5-3-2-4-6-19)23-9-11-33(12-10-23)17-22(27)13-21-15-28-25-8-7-20(14-24(21)25)26-29-18-30-31-26/h2-8,14-15,18,22-23,28H,9-13,16-17H2,1H3,(H,29,30,31).
What are the key properties of N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine?
N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine has a molecular weight of 446.57 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-fluoro-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 57034039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).