N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide

C25H18F3N3O2 — CID 59193723

IUPACN-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide
SMILESN#CCCNC(=O)c1cccc(-c2nccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)19-7-1-4-16(12-19)13-20-15-21-22(33-20)8-11-30-23(21)17-5-2-6-18(14-17)24(32)31-10-3-9-29/h1-2,4-8,11-12,14-15H,3,10,13H2,(H,31,32)
InChIKeyRYRUSZZUHFZGIF-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.75
Rot. Bonds6

About N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide

N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide (PubChem CID 59193723) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide
PubChem CID59193723
Molecular FormulaC25H18F3N3O2
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC NameN-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide
SMILESN#CCCNC(=O)c1cccc(-c2nccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)19-7-1-4-16(12-19)13-20-15-21-22(33-20)8-11-30-23(21)17-5-2-6-18(14-17)24(32)31-10-3-9-29/h1-2,4-8,11-12,14-15H,3,10,13H2,(H,31,32)
InChIKeyRYRUSZZUHFZGIF-UHFFFAOYSA-N
XLogP5.75
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide (CID 59193723) is N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide is N#CCCNC(=O)c1cccc(-c2nccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide?
The InChIKey is RYRUSZZUHFZGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c26-25(27,28)19-7-1-4-16(12-19)13-20-15-21-22(33-20)8-11-30-23(21)17-5-2-6-18(14-17)24(32)31-10-3-9-29/h1-2,4-8,11-12,14-15H,3,10,13H2,(H,31,32).
What are the key properties of N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide?
N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide has a molecular weight of 449.43 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-4-yl]benzamide is sourced from PubChem (CID 59193723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).