N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide

C18H16F7N5O — CID 89330162

IUPACN'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide
SMILESC=NN(/C=N\N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(CC(F)(F)F)cn1
InChIInChI=1S/C18H16F7N5O/c1-27-30(10-29-26)9-16(31,13-4-3-12(19)6-14(13)20)18(24,25)15-5-2-11(8-28-15)7-17(21,22)23/h2-6,8,10,31H,1,7,9,26H2/b29-10-
InChIKeyPDGFWDDZXKSBCK-DANHRZQXSA-N
MW451.35 g/mol
LogP3.26
Rot. Bonds8

About N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide

N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide (PubChem CID 89330162) has the molecular formula C18H16F7N5O and a molecular weight of 451.35 g/mol. Its IUPAC name is N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide.

Molecular Properties

Compound NameN'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide
PubChem CID89330162
Molecular FormulaC18H16F7N5O
Molecular Weight451.35 g/mol
Exact Mass451.12
IUPAC NameN'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide
SMILESC=NN(/C=N\N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(CC(F)(F)F)cn1
InChIInChI=1S/C18H16F7N5O/c1-27-30(10-29-26)9-16(31,13-4-3-12(19)6-14(13)20)18(24,25)15-5-2-11(8-28-15)7-17(21,22)23/h2-6,8,10,31H,1,7,9,26H2/b29-10-
InChIKeyPDGFWDDZXKSBCK-DANHRZQXSA-N
XLogP3.26
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide?
The IUPAC name of N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide (CID 89330162) is N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide.
What is the SMILES notation for N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide?
The canonical SMILES for N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide is C=NN(/C=N\N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(CC(F)(F)F)cn1.
What is the InChIKey of N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide?
The InChIKey is PDGFWDDZXKSBCK-DANHRZQXSA-N. The full InChI is InChI=1S/C18H16F7N5O/c1-27-30(10-29-26)9-16(31,13-4-3-12(19)6-14(13)20)18(24,25)15-5-2-11(8-28-15)7-17(21,22)23/h2-6,8,10,31H,1,7,9,26H2/b29-10-.
What are the key properties of N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide?
N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide has a molecular weight of 451.35 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]propyl]-N-(methylideneamino)methanimidamide is sourced from PubChem (CID 89330162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).