N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide

C22H17F5N4O — CID 123713777

IUPACN-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide
SMILESN/C=N/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C22H17F5N4O/c23-16-4-1-14(2-5-16)15-3-8-20(31-10-15)22(26,27)21(32,11-29-13-30-12-28)18-7-6-17(24)9-19(18)25/h1-10,12-13,32H,11H2,(H2,28,29,30)
InChIKeyDAHYAKWDSXOENQ-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.16
Rot. Bonds7

About N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide

N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide (PubChem CID 123713777) has the molecular formula C22H17F5N4O and a molecular weight of 448.40 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide
PubChem CID123713777
Molecular FormulaC22H17F5N4O
Molecular Weight448.40 g/mol
Exact Mass448.13
IUPAC NameN-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide
SMILESN/C=N/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C22H17F5N4O/c23-16-4-1-14(2-5-16)15-3-8-20(31-10-15)22(26,27)21(32,11-29-13-30-12-28)18-7-6-17(24)9-19(18)25/h1-10,12-13,32H,11H2,(H2,28,29,30)
InChIKeyDAHYAKWDSXOENQ-UHFFFAOYSA-N
XLogP4.16
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

SR2211
CID 51035449
Pirmenol
CID 65502
alpha,alpha-Diphenyl-4-pyridinemethanol
CID 74177
Alpha,alpha-diphenyl-2-pyridinemethanol
CID 223294
1-Benzhydryl-4-(pyridin-2-yl)piperidin-4-ol
CID 10427620
1,1-Diphenyl-2-(3-pyridinyl)ethanol
CID 238376
1,1-Diphenyl-2-pyridin-4-ylethanol
CID 303194
Doxylamine alcohol
CID 86883
alpha,alpha-Diphenyl-2-pyridineethanol
CID 234268
2-(4-(Ethyl(pyridin-2-ylmethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11632271
2-(4-(Ethyl(pyridin-4-ylmethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11696530
2-[4-[Butyl(pyridine-2-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 16049407

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide?
The IUPAC name of N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide (CID 123713777) is N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide.
What is the SMILES notation for N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide?
The canonical SMILES for N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide is N/C=N/C=N/CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1.
What is the InChIKey of N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide?
The InChIKey is DAHYAKWDSXOENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4O/c23-16-4-1-14(2-5-16)15-3-8-20(31-10-15)22(26,27)21(32,11-29-13-30-12-28)18-7-6-17(24)9-19(18)25/h1-10,12-13,32H,11H2,(H2,28,29,30).
What are the key properties of N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide?
N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide has a molecular weight of 448.40 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-(4-fluorophenyl)-2-pyridinyl]-2-hydroxypropyl]methanimidamide is sourced from PubChem (CID 123713777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).