N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide

C25H21F2N3O — CID 90242500

IUPACN-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(CN(Cc3ccc(F)c(F)c3)C3CC3)c2)cc1
InChIInChI=1S/C25H21F2N3O/c26-23-11-6-19(13-24(23)27)16-30(22-9-10-22)15-18-2-1-3-20(12-18)25(31)29-21-7-4-17(14-28)5-8-21/h1-8,11-13,22H,9-10,15-16H2,(H,29,31)
InChIKeyHVSTWSVPQUWVQG-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.25
Rot. Bonds7

About N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide

N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide (PubChem CID 90242500) has the molecular formula C25H21F2N3O and a molecular weight of 417.46 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide
PubChem CID90242500
Molecular FormulaC25H21F2N3O
Molecular Weight417.46 g/mol
Exact Mass417.17
IUPAC NameN-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(CN(Cc3ccc(F)c(F)c3)C3CC3)c2)cc1
InChIInChI=1S/C25H21F2N3O/c26-23-11-6-19(13-24(23)27)16-30(22-9-10-22)15-18-2-1-3-20(12-18)25(31)29-21-7-4-17(14-28)5-8-21/h1-8,11-13,22H,9-10,15-16H2,(H,29,31)
InChIKeyHVSTWSVPQUWVQG-UHFFFAOYSA-N
XLogP5.25
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide?
The IUPAC name of N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide (CID 90242500) is N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide?
The canonical SMILES for N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide is N#Cc1ccc(NC(=O)c2cccc(CN(Cc3ccc(F)c(F)c3)C3CC3)c2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide?
The InChIKey is HVSTWSVPQUWVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O/c26-23-11-6-19(13-24(23)27)16-30(22-9-10-22)15-18-2-1-3-20(12-18)25(31)29-21-7-4-17(14-28)5-8-21/h1-8,11-13,22H,9-10,15-16H2,(H,29,31).
What are the key properties of N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide?
N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide has a molecular weight of 417.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide is sourced from PubChem (CID 90242500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).