2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide

C31H30F6N4O4 — CID 123809386

IUPAC2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCC1(C)CCCC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)Nc4cccc(OC(F)(F)F)c4)ccc32)C1
InChIInChI=1S/C31H30F6N4O4/c1-29(2)14-4-6-21(17-29)41-26-13-12-23(43-18-27(42)38-20-5-3-7-24(15-20)45-31(35,36)37)16-25(26)40-28(41)39-19-8-10-22(11-9-19)44-30(32,33)34/h3,5,7-13,15-16,21H,4,6,14,17-18H2,1-2H3,(H,38,42)(H,39,40)
InChIKeyUONBBQMAMPXEQE-UHFFFAOYSA-N
MW636.59 g/mol
LogP8.74
Rot. Bonds9

About 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide

2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 123809386) has the molecular formula C31H30F6N4O4 and a molecular weight of 636.59 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID123809386
Molecular FormulaC31H30F6N4O4
Molecular Weight636.59 g/mol
Exact Mass636.22
IUPAC Name2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCC1(C)CCCC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)Nc4cccc(OC(F)(F)F)c4)ccc32)C1
InChIInChI=1S/C31H30F6N4O4/c1-29(2)14-4-6-21(17-29)41-26-13-12-23(43-18-27(42)38-20-5-3-7-24(15-20)45-31(35,36)37)16-25(26)40-28(41)39-19-8-10-22(11-9-19)44-30(32,33)34/h3,5,7-13,15-16,21H,4,6,14,17-18H2,1-2H3,(H,38,42)(H,39,40)
InChIKeyUONBBQMAMPXEQE-UHFFFAOYSA-N
XLogP8.74
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.59
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide 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

[4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite
CID 139419753
N-(3-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetamide
CID 130203417
2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 123587963
2-[1-[(1R)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 139419422
2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid
CID 118310598
methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate
CID 123583973
N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 118310665
3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 123745051
(2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 137446837
methyl 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate
CID 118310284
N-[2-chloro-5-(difluoromethoxy)phenyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 130203447
1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea
CID 118318539

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide (CID 123809386) is 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide is CC1(C)CCCC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)Nc4cccc(OC(F)(F)F)c4)ccc32)C1.
What is the InChIKey of 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is UONBBQMAMPXEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6N4O4/c1-29(2)14-4-6-21(17-29)41-26-13-12-23(43-18-27(42)38-20-5-3-7-24(15-20)45-31(35,36)37)16-25(26)40-28(41)39-19-8-10-22(11-9-19)44-30(32,33)34/h3,5,7-13,15-16,21H,4,6,14,17-18H2,1-2H3,(H,38,42)(H,39,40).
What are the key properties of 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide?
2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 636.59 g/mol, XLogP of 8.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 123809386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).