N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide

C21H20ClF5N6O — CID 154002209

IUPACN'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(NCCN3CCC(F)(F)CC3)n(O)c12
InChIInChI=1S/C21H20ClF5N6O/c22-13-9-11(1-2-14(13)23)30-19(28)12-10-15(24)16(25)17-18(12)33(34)20(31-17)29-5-8-32-6-3-21(26,27)4-7-32/h1-2,9-10,34H,3-8H2,(H2,28,30)(H,29,31)
InChIKeyFAOZWUISNTZLLX-UHFFFAOYSA-N
MW502.88 g/mol
LogP4.52
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide

N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide (PubChem CID 154002209) has the molecular formula C21H20ClF5N6O and a molecular weight of 502.88 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide
PubChem CID154002209
Molecular FormulaC21H20ClF5N6O
Molecular Weight502.88 g/mol
Exact Mass502.13
IUPAC NameN'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(NCCN3CCC(F)(F)CC3)n(O)c12
InChIInChI=1S/C21H20ClF5N6O/c22-13-9-11(1-2-14(13)23)30-19(28)12-10-15(24)16(25)17-18(12)33(34)20(31-17)29-5-8-32-6-3-21(26,27)4-7-32/h1-2,9-10,34H,3-8H2,(H2,28,30)(H,29,31)
InChIKeyFAOZWUISNTZLLX-UHFFFAOYSA-N
XLogP4.52
TPSA91.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.88
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide (CID 154002209) is N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide is N/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(NCCN3CCC(F)(F)CC3)n(O)c12.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide?
The InChIKey is FAOZWUISNTZLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF5N6O/c22-13-9-11(1-2-14(13)23)30-19(28)12-10-15(24)16(25)17-18(12)33(34)20(31-17)29-5-8-32-6-3-21(26,27)4-7-32/h1-2,9-10,34H,3-8H2,(H2,28,30)(H,29,31).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide has a molecular weight of 502.88 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-6,7-difluoro-3-hydroxybenzimidazole-4-carboximidamide is sourced from PubChem (CID 154002209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).