N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide

C19H16BrF3N2O — CID 162445144

IUPACN-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide
SMILESO=C(Nc1c[nH]c2ccc(Br)cc12)c1ccc(CCCC(F)(F)F)cc1
InChIInChI=1S/C19H16BrF3N2O/c20-14-7-8-16-15(10-14)17(11-24-16)25-18(26)13-5-3-12(4-6-13)2-1-9-19(21,22)23/h3-8,10-11,24H,1-2,9H2,(H,25,26)
InChIKeyBQGNHZFFEORCAB-UHFFFAOYSA-N
MW425.25 g/mol
LogP6.07
Rot. Bonds5

About N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide

N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide (PubChem CID 162445144) has the molecular formula C19H16BrF3N2O and a molecular weight of 425.25 g/mol. Its IUPAC name is N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide.

Molecular Properties

Compound NameN-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide
PubChem CID162445144
Molecular FormulaC19H16BrF3N2O
Molecular Weight425.25 g/mol
Exact Mass424.04
IUPAC NameN-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide
SMILESO=C(Nc1c[nH]c2ccc(Br)cc12)c1ccc(CCCC(F)(F)F)cc1
InChIInChI=1S/C19H16BrF3N2O/c20-14-7-8-16-15(10-14)17(11-24-16)25-18(26)13-5-3-12(4-6-13)2-1-9-19(21,22)23/h3-8,10-11,24H,1-2,9H2,(H,25,26)
InChIKeyBQGNHZFFEORCAB-UHFFFAOYSA-N
XLogP6.07
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.25
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide?
The IUPAC name of N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide (CID 162445144) is N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide.
What is the SMILES notation for N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide?
The canonical SMILES for N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide is O=C(Nc1c[nH]c2ccc(Br)cc12)c1ccc(CCCC(F)(F)F)cc1.
What is the InChIKey of N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide?
The InChIKey is BQGNHZFFEORCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N2O/c20-14-7-8-16-15(10-14)17(11-24-16)25-18(26)13-5-3-12(4-6-13)2-1-9-19(21,22)23/h3-8,10-11,24H,1-2,9H2,(H,25,26).
What are the key properties of N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide?
N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide has a molecular weight of 425.25 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1H-indol-3-yl)-4-(4,4,4-trifluorobutyl)benzamide is sourced from PubChem (CID 162445144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).