N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide

C58H71F3N8O2 — CID 90739368

IUPACN,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide
SMILESCN(C)c1cccc(-c2nc3ccc(F)cc3n2C(C(=O)NC2CCCCC2)(C2CCCCC2)C(C(=O)NC2CCCCC2)(C2CCCCC2)n2c(-c3cccc(N(C)C)c3)nc3cc(F)c(F)cc32)c1
InChIInChI=1S/C58H71F3N8O2/c1-66(2)45-29-17-19-38(33-45)53-64-49-32-31-42(59)35-51(49)68(53)57(40-21-9-5-10-22-40,55(70)62-43-25-13-7-14-26-43)58(41-23-11-6-12-24-41,56(71)63-44-27-15-8-16-28-44)69-52-37-48(61)47(60)36-50(52)65-54(69)39-20-18-30-46(34-39)67(3)4/h17-20,29-37,40-41,43-44H,5-16,21-28H2,1-4H3,(H,62,70)(H,63,71)
InChIKeyDQGDFWIFIJHIIA-UHFFFAOYSA-N
MW969.25 g/mol
LogP12.42
Rot. Bonds13

About N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide

N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide (PubChem CID 90739368) has the molecular formula C58H71F3N8O2 and a molecular weight of 969.25 g/mol. Its IUPAC name is N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide.

Molecular Properties

Compound NameN,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide
PubChem CID90739368
Molecular FormulaC58H71F3N8O2
Molecular Weight969.25 g/mol
Exact Mass968.57
IUPAC NameN,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide
SMILESCN(C)c1cccc(-c2nc3ccc(F)cc3n2C(C(=O)NC2CCCCC2)(C2CCCCC2)C(C(=O)NC2CCCCC2)(C2CCCCC2)n2c(-c3cccc(N(C)C)c3)nc3cc(F)c(F)cc32)c1
InChIInChI=1S/C58H71F3N8O2/c1-66(2)45-29-17-19-38(33-45)53-64-49-32-31-42(59)35-51(49)68(53)57(40-21-9-5-10-22-40,55(70)62-43-25-13-7-14-26-43)58(41-23-11-6-12-24-41,56(71)63-44-27-15-8-16-28-44)69-52-37-48(61)47(60)36-50(52)65-54(69)39-20-18-30-46(34-39)67(3)4/h17-20,29-37,40-41,43-44H,5-16,21-28H2,1-4H3,(H,62,70)(H,63,71)
InChIKeyDQGDFWIFIJHIIA-UHFFFAOYSA-N
XLogP12.42
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.25
LogP ≤ 512.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-Pyrrolidinecarboxamide,N-[1,1'-biphenyl]-2-yl-1-[3-(1-methyl-1H-benzimidazol-2-yl)-1-oxopropyl]-,(2S)-
CID 44454877
2-(4-fluorophenyl)-2-(4-(3-fluorophenyl)-4-{2-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}piperidin-1-yl)-N-methylacetamide
CID 10326415
N-butyl-2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-[(1S)-2-methylbenzimidazol-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-1-piperidyl]acetamide
CID 44573343
(2S)-N-[5-carbamimidamido-1-(1-methyl-1H-1,3-benzodiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646600
1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-1-methyl-2-[2-(2-trifluoromethyl-1H-benzoimidazol-5-yl)-ethylamino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44380681
(S)-1-(2-(3,5-dimethylphenyl)-3-(1-(2-(2-methyl-1H-benzo[d]imidazol-5-yl)ethylamino)propan-2-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-5(4H)-yl)-2-(2-fluoro-6-(trifluoromethyl)phenyl)ethanone
CID 44432649
2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-[(1S)-2-methylbenzimidazol-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-1-piperidyl]acetamide
CID 44573342
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
CID 15949515
2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxo-3H-indol-3-yl]-N-(2-phenylethyl)acetamide
CID 23517019
N-benzyl-2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 23517197
2-(3,4-Difluorophenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25114067
4,4-Difluoro-N-{2-methyl-4-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]-2-phenylbutyl}cyclohexanecarboxamide
CID 50942878

Frequently Asked Questions

What is the IUPAC name of N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide?
The IUPAC name of N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide (CID 90739368) is N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide.
What is the SMILES notation for N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide?
The canonical SMILES for N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide is CN(C)c1cccc(-c2nc3ccc(F)cc3n2C(C(=O)NC2CCCCC2)(C2CCCCC2)C(C(=O)NC2CCCCC2)(C2CCCCC2)n2c(-c3cccc(N(C)C)c3)nc3cc(F)c(F)cc32)c1.
What is the InChIKey of N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide?
The InChIKey is DQGDFWIFIJHIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H71F3N8O2/c1-66(2)45-29-17-19-38(33-45)53-64-49-32-31-42(59)35-51(49)68(53)57(40-21-9-5-10-22-40,55(70)62-43-25-13-7-14-26-43)58(41-23-11-6-12-24-41,56(71)63-44-27-15-8-16-28-44)69-52-37-48(61)47(60)36-50(52)65-54(69)39-20-18-30-46(34-39)67(3)4/h17-20,29-37,40-41,43-44H,5-16,21-28H2,1-4H3,(H,62,70)(H,63,71).
What are the key properties of N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide?
N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide has a molecular weight of 969.25 g/mol, XLogP of 12.42, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N',2,3-tetracyclohexyl-2-[2-[3-(dimethylamino)phenyl]-5,6-difluorobenzimidazol-1-yl]-3-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]butanediamide is sourced from PubChem (CID 90739368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).