N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride

C36H49Cl2FN6O3 — CID 66729131

IUPACN-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride
SMILESCC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5C6CCC5CNC6)CC4)c3c2)CC1.Cl.Cl
InChIInChI=1S/C36H47FN6O3.2ClH/c1-36(2,46)26-15-17-41(18-16-26)22-23-3-14-31-32(19-23)43(35(39-31)40-33(44)24-4-8-27(37)9-5-24)28-10-6-25(7-11-28)34(45)42-29-12-13-30(42)21-38-20-29;;/h3-5,8-9,14,19,25-26,28-30,38,46H,6-7,10-13,15-18,20-22H2,1-2H3,(H,39,40,44);2*1H
InChIKeyOLDQOHWFOCXOIG-UHFFFAOYSA-N
MW703.73 g/mol
LogP5.95
Rot. Bonds7

About N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride

N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride (PubChem CID 66729131) has the molecular formula C36H49Cl2FN6O3 and a molecular weight of 703.73 g/mol. Its IUPAC name is N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride
PubChem CID66729131
Molecular FormulaC36H49Cl2FN6O3
Molecular Weight703.73 g/mol
Exact Mass702.32
IUPAC NameN-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride
SMILESCC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5C6CCC5CNC6)CC4)c3c2)CC1.Cl.Cl
InChIInChI=1S/C36H47FN6O3.2ClH/c1-36(2,46)26-15-17-41(18-16-26)22-23-3-14-31-32(19-23)43(35(39-31)40-33(44)24-4-8-27(37)9-5-24)28-10-6-25(7-11-28)34(45)42-29-12-13-30(42)21-38-20-29;;/h3-5,8-9,14,19,25-26,28-30,38,46H,6-7,10-13,15-18,20-22H2,1-2H3,(H,39,40,44);2*1H
InChIKeyOLDQOHWFOCXOIG-UHFFFAOYSA-N
XLogP5.95
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.73
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride with MolForge

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Related Compounds

4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
CID 66728738
4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(methoxycarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650357
N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
CID 158170449
N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 56650031
4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide
CID 66728897
1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 66729022
(2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 66729061
4-fluoro-N-[6-(methoxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650026
4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 123960935
4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 123687360
N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
CID 118883061
tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66729031

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride?
The IUPAC name of N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride (CID 66729131) is N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride.
What is the SMILES notation for N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride?
The canonical SMILES for N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride is CC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5C6CCC5CNC6)CC4)c3c2)CC1.Cl.Cl.
What is the InChIKey of N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride?
The InChIKey is OLDQOHWFOCXOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FN6O3.2ClH/c1-36(2,46)26-15-17-41(18-16-26)22-23-3-14-31-32(19-23)43(35(39-31)40-33(44)24-4-8-27(37)9-5-24)28-10-6-25(7-11-28)34(45)42-29-12-13-30(42)21-38-20-29;;/h3-5,8-9,14,19,25-26,28-30,38,46H,6-7,10-13,15-18,20-22H2,1-2H3,(H,39,40,44);2*1H.
What are the key properties of N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride?
N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride has a molecular weight of 703.73 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride is sourced from PubChem (CID 66729131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).