N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide

C20H21ClF2N6O — CID 122686811

IUPACN'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
SMILESCN1CCC[C@@H](Nc2nc3c(F)c(F)cc(/C(=N/c4cccc(Cl)c4)NO)c3[nH]2)C1
InChIInChI=1S/C20H21ClF2N6O/c1-29-7-3-6-13(10-29)25-20-26-17-14(9-15(22)16(23)18(17)27-20)19(28-30)24-12-5-2-4-11(21)8-12/h2,4-5,8-9,13,30H,3,6-7,10H2,1H3,(H,24,28)(H2,25,26,27)/t13-/m1/s1
InChIKeyQJEJLBVTAVIMQD-CYBMUJFWSA-N
MW434.88 g/mol
LogP4.06
Rot. Bonds4

About N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide

N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide (PubChem CID 122686811) has the molecular formula C20H21ClF2N6O and a molecular weight of 434.88 g/mol. Its IUPAC name is N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
PubChem CID122686811
Molecular FormulaC20H21ClF2N6O
Molecular Weight434.88 g/mol
Exact Mass434.14
IUPAC NameN'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
SMILESCN1CCC[C@@H](Nc2nc3c(F)c(F)cc(/C(=N/c4cccc(Cl)c4)NO)c3[nH]2)C1
InChIInChI=1S/C20H21ClF2N6O/c1-29-7-3-6-13(10-29)25-20-26-17-14(9-15(22)16(23)18(17)27-20)19(28-30)24-12-5-2-4-11(21)8-12/h2,4-5,8-9,13,30H,3,6-7,10H2,1H3,(H,24,28)(H2,25,26,27)/t13-/m1/s1
InChIKeyQJEJLBVTAVIMQD-CYBMUJFWSA-N
XLogP4.06
TPSA88.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.06
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'}

Analyze N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
CID 122687710
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
CID 122686788
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)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122686608
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-(morpholin-3-ylmethylamino)-3H-benzimidazole-4-carboximidamide
CID 122687360
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097897
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide
CID 122687206
5-chloro-3-fluoro-N-(1-methylpiperidin-3-yl)pyridin-2-amine
CID 79728337
N-[(3-chlorophenyl)methyl]-1-methylpiperidin-3-amine
CID 61210462
3-chloro-N-(1-methylpiperidin-3-yl)benzamide
CID 77452165
2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 79522040

Frequently Asked Questions

What is the IUPAC name of N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide (CID 122686811) is N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide is CN1CCC[C@@H](Nc2nc3c(F)c(F)cc(/C(=N/c4cccc(Cl)c4)NO)c3[nH]2)C1.
What is the InChIKey of N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide?
The InChIKey is QJEJLBVTAVIMQD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21ClF2N6O/c1-29-7-3-6-13(10-29)25-20-26-17-14(9-15(22)16(23)18(17)27-20)19(28-30)24-12-5-2-4-11(21)8-12/h2,4-5,8-9,13,30H,3,6-7,10H2,1H3,(H,24,28)(H2,25,26,27)/t13-/m1/s1.
What are the key properties of N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide?
N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide has a molecular weight of 434.88 g/mol, XLogP of 4.06, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122686811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).