N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide

C18H16ClF3N4O2 — CID 122687206

IUPACN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide
SMILESCC(C)(O)Cc1nc2c(F)c(F)cc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C18H16ClF3N4O2/c1-18(2,27)7-13-24-15-9(6-12(21)14(22)16(15)25-13)17(26-28)23-8-3-4-11(20)10(19)5-8/h3-6,27-28H,7H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyLNVZCQGQWCLIFA-UHFFFAOYSA-N
MW412.80 g/mol
LogP4.00
Rot. Bonds4

About N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide

N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide (PubChem CID 122687206) has the molecular formula C18H16ClF3N4O2 and a molecular weight of 412.80 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide
PubChem CID122687206
Molecular FormulaC18H16ClF3N4O2
Molecular Weight412.80 g/mol
Exact Mass412.09
IUPAC NameN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide
SMILESCC(C)(O)Cc1nc2c(F)c(F)cc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C18H16ClF3N4O2/c1-18(2,27)7-13-24-15-9(6-12(21)14(22)16(15)25-13)17(26-28)23-8-3-4-11(20)10(19)5-8/h3-6,27-28H,7H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyLNVZCQGQWCLIFA-UHFFFAOYSA-N
XLogP4.00
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 139503026
tert-butyl N-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamate
CID 122696149
N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122686765
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-methylsulfonylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686919
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1H-imidazol-2-ylmethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686988
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide
CID 122686905
N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687111
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(morpholin-3-ylmethylamino)-3H-benzimidazole-4-carboximidamide
CID 122687360
N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687715
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122687035
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(methylsulfanylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139514063
N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide
CID 139514088

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide (CID 122687206) is N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide is CC(C)(O)Cc1nc2c(F)c(F)cc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide?
The InChIKey is LNVZCQGQWCLIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2/c1-18(2,27)7-13-24-15-9(6-12(21)14(22)16(15)25-13)17(26-28)23-8-3-4-11(20)10(19)5-8/h3-6,27-28H,7H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide has a molecular weight of 412.80 g/mol, XLogP of 4.00, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122687206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).