N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

C22H24ClF3N6O — CID 122687111

IUPACN'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILESCN(C)C1(CNc2nc3c(F)c(F)cc(/C(=N/c4ccc(F)c(Cl)c4)NO)c3[nH]2)CCCC1
InChIInChI=1S/C22H24ClF3N6O/c1-32(2)22(7-3-4-8-22)11-27-21-29-18-13(10-16(25)17(26)19(18)30-21)20(31-33)28-12-5-6-15(24)14(23)9-12/h5-6,9-10,33H,3-4,7-8,11H2,1-2H3,(H,28,31)(H2,27,29,30)
InChIKeySGHXREJLOMGDLV-UHFFFAOYSA-N
MW480.92 g/mol
LogP4.98
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (PubChem CID 122687111) has the molecular formula C22H24ClF3N6O and a molecular weight of 480.92 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
PubChem CID122687111
Molecular FormulaC22H24ClF3N6O
Molecular Weight480.92 g/mol
Exact Mass480.17
IUPAC NameN'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILESCN(C)C1(CNc2nc3c(F)c(F)cc(/C(=N/c4ccc(F)c(Cl)c4)NO)c3[nH]2)CCCC1
InChIInChI=1S/C22H24ClF3N6O/c1-32(2)22(7-3-4-8-22)11-27-21-29-18-13(10-16(25)17(26)19(18)30-21)20(31-33)28-12-5-6-15(24)14(23)9-12/h5-6,9-10,33H,3-4,7-8,11H2,1-2H3,(H,28,31)(H2,27,29,30)
InChIKeySGHXREJLOMGDLV-UHFFFAOYSA-N
XLogP4.98
TPSA88.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-methylsulfonylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686919
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-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide
CID 122686905
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)-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-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide
CID 122687206
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122687035
tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 139503026
N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687580
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122686608
N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122686765
tert-butyl N-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamate
CID 122696149

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (CID 122687111) is N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is CN(C)C1(CNc2nc3c(F)c(F)cc(/C(=N/c4ccc(F)c(Cl)c4)NO)c3[nH]2)CCCC1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The InChIKey is SGHXREJLOMGDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O/c1-32(2)22(7-3-4-8-22)11-27-21-29-18-13(10-16(25)17(26)19(18)30-21)20(31-33)28-12-5-6-15(24)14(23)9-12/h5-6,9-10,33H,3-4,7-8,11H2,1-2H3,(H,28,31)(H2,27,29,30).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide has a molecular weight of 480.92 g/mol, XLogP of 4.98, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122687111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).