N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide

C26H19F4N3O — CID 10298546

IUPACN-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C26H19F4N3O/c27-21-11-10-17(14-20(21)26(28,29)30)25(34)32-23-18-8-4-5-9-22(18)31-24-19(23)12-13-33(24)15-16-6-2-1-3-7-16/h1-11,14H,12-13,15H2,(H,31,32,34)
InChIKeyKLWMTJKJYGWFHG-UHFFFAOYSA-N
MW465.45 g/mol
LogP6.21
Rot. Bonds4

About N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide

N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 10298546) has the molecular formula C26H19F4N3O and a molecular weight of 465.45 g/mol. Its IUPAC name is N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID10298546
Molecular FormulaC26H19F4N3O
Molecular Weight465.45 g/mol
Exact Mass465.15
IUPAC NameN-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C26H19F4N3O/c27-21-11-10-17(14-20(21)26(28,29)30)25(34)32-23-18-8-4-5-9-22(18)31-24-19(23)12-13-33(24)15-16-6-2-1-3-7-16/h1-11,14H,12-13,15H2,(H,31,32,34)
InChIKeyKLWMTJKJYGWFHG-UHFFFAOYSA-N
XLogP6.21
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide (CID 10298546) is N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide is O=C(Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is KLWMTJKJYGWFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O/c27-21-11-10-17(14-20(21)26(28,29)30)25(34)32-23-18-8-4-5-9-22(18)31-24-19(23)12-13-33(24)15-16-6-2-1-3-7-16/h1-11,14H,12-13,15H2,(H,31,32,34).
What are the key properties of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide?
N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 465.45 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10298546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).