N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C40H44F4N6O — CID 162592327

IUPACN-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESC=C(NCc1ncc(-c2ccc3cc(-c4ccc5nc([C@@H](NC(=O)C6CCC(F)(F)CC6)C(C)C)[nH]c5c4)ccc3c2)[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C40H44F4N6O/c1-23(2)36(50-38(51)26-12-16-40(43,44)17-13-26)37-48-32-9-8-30(20-33(32)49-37)28-4-5-29-19-31(7-6-27(29)18-28)34-21-46-35(47-34)22-45-24(3)25-10-14-39(41,42)15-11-25/h4-9,18-21,23,25-26,36,45H,3,10-17,22H2,1-2H3,(H,46,47)(H,48,49)(H,50,51)/t36-/m0/s1
InChIKeyCXUMPEULRBCXBS-BHVANESWSA-N
MW700.83 g/mol
LogP9.84
Rot. Bonds10

About N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 162592327) has the molecular formula C40H44F4N6O and a molecular weight of 700.83 g/mol. Its IUPAC name is N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID162592327
Molecular FormulaC40H44F4N6O
Molecular Weight700.83 g/mol
Exact Mass700.35
IUPAC NameN-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESC=C(NCc1ncc(-c2ccc3cc(-c4ccc5nc([C@@H](NC(=O)C6CCC(F)(F)CC6)C(C)C)[nH]c5c4)ccc3c2)[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C40H44F4N6O/c1-23(2)36(50-38(51)26-12-16-40(43,44)17-13-26)37-48-32-9-8-30(20-33(32)49-37)28-4-5-29-19-31(7-6-27(29)18-28)34-21-46-35(47-34)22-45-24(3)25-10-14-39(41,42)15-11-25/h4-9,18-21,23,25-26,36,45H,3,10-17,22H2,1-2H3,(H,46,47)(H,48,49)(H,50,51)/t36-/m0/s1
InChIKeyCXUMPEULRBCXBS-BHVANESWSA-N
XLogP9.84
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 59.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[[6-[6-[2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide
CID 134421447
N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 121478221
N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 130457379
(2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide
CID 134570573
methyl N-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56645096
N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide
CID 130457501
methyl N-[1-[ethyl-[1-[6-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90968423
methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129108253
methyl (3S)-3-[1-[6-[6-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
CID 58566175
1-N'-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclopropane-1,1-dicarboxamide
CID 86284531
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94042531
4,4-difluoro-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 146084625

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 162592327) is N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide is C=C(NCc1ncc(-c2ccc3cc(-c4ccc5nc([C@@H](NC(=O)C6CCC(F)(F)CC6)C(C)C)[nH]c5c4)ccc3c2)[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is CXUMPEULRBCXBS-BHVANESWSA-N. The full InChI is InChI=1S/C40H44F4N6O/c1-23(2)36(50-38(51)26-12-16-40(43,44)17-13-26)37-48-32-9-8-30(20-33(32)49-37)28-4-5-29-19-31(7-6-27(29)18-28)34-21-46-35(47-34)22-45-24(3)25-10-14-39(41,42)15-11-25/h4-9,18-21,23,25-26,36,45H,3,10-17,22H2,1-2H3,(H,46,47)(H,48,49)(H,50,51)/t36-/m0/s1.
What are the key properties of N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 700.83 g/mol, XLogP of 9.84, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-[6-[2-[[1-(4,4-difluorocyclohexyl)ethenylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 162592327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).