2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide

C34H39Cl2F6N7O2 — CID 147481973

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)N=C3CCC(C(F)(F)F)CC3)c(N3CCN(CC(F)(F)F)CC3)cc21
InChIInChI=1S/C34H39Cl2F6N7O2/c1-32(2,3)30(51)43-17-19-5-10-23(35)28(27(19)36)46-31-45-24-15-22(29(50)44-21-8-6-20(7-9-21)34(40,41)42)25(16-26(24)47(31)4)49-13-11-48(12-14-49)18-33(37,38)39/h5,10,15-16,20H,6-9,11-14,17-18H2,1-4H3,(H,43,51)(H,45,46)/b44-21-
InChIKeyFDVGRYBNYJRSKD-UMTBHFSCSA-N
MW762.63 g/mol
LogP8.30
Rot. Bonds7

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide (PubChem CID 147481973) has the molecular formula C34H39Cl2F6N7O2 and a molecular weight of 762.63 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide
PubChem CID147481973
Molecular FormulaC34H39Cl2F6N7O2
Molecular Weight762.63 g/mol
Exact Mass761.24
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)N=C3CCC(C(F)(F)F)CC3)c(N3CCN(CC(F)(F)F)CC3)cc21
InChIInChI=1S/C34H39Cl2F6N7O2/c1-32(2,3)30(51)43-17-19-5-10-23(35)28(27(19)36)46-31-45-24-15-22(29(50)44-21-8-6-20(7-9-21)34(40,41)42)25(16-26(24)47(31)4)49-13-11-48(12-14-49)18-33(37,38)39/h5,10,15-16,20H,6-9,11-14,17-18H2,1-4H3,(H,43,51)(H,45,46)/b44-21-
InChIKeyFDVGRYBNYJRSKD-UMTBHFSCSA-N
XLogP8.30
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.63
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide with MolForge

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Related Compounds

6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide
CID 147278105
ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate
CID 67957576
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
CID 88539190
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
CID 147801421
N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 67978850
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid
CID 67978881
2-[2,6-dichloro-3-[[(2-fluoro-4-hydroxybenzoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
CID 88539157
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylic acid
CID 123504622
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
CID 67978899
2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
CID 123659666
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
CID 88539236
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(2-methoxypyridine-4-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 67978872

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide (CID 147481973) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)N=C3CCC(C(F)(F)F)CC3)c(N3CCN(CC(F)(F)F)CC3)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide?
The InChIKey is FDVGRYBNYJRSKD-UMTBHFSCSA-N. The full InChI is InChI=1S/C34H39Cl2F6N7O2/c1-32(2,3)30(51)43-17-19-5-10-23(35)28(27(19)36)46-31-45-24-15-22(29(50)44-21-8-6-20(7-9-21)34(40,41)42)25(16-26(24)47(31)4)49-13-11-48(12-14-49)18-33(37,38)39/h5,10,15-16,20H,6-9,11-14,17-18H2,1-4H3,(H,43,51)(H,45,46)/b44-21-.
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide has a molecular weight of 762.63 g/mol, XLogP of 8.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide is sourced from PubChem (CID 147481973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).