methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate

C27H32F3N3O3 — CID 118318671

IUPACmethyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
SMILESCOC(=O)Cc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1C
InChIInChI=1S/C27H32F3N3O3/c1-16-10-20(15-26(3,4)14-16)33-23-11-17(2)18(13-24(34)35-5)12-22(23)32-25(33)31-19-6-8-21(9-7-19)36-27(28,29)30/h6-9,11-12,16,20H,10,13-15H2,1-5H3,(H,31,32)/t16-,20+/m1/s1
InChIKeyBDSGLPYOGVRGRI-UZLBHIALSA-N
MW503.57 g/mol
LogP7.09
Rot. Bonds6

About methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate

methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate (PubChem CID 118318671) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
PubChem CID118318671
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Namemethyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
SMILESCOC(=O)Cc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1C
InChIInChI=1S/C27H32F3N3O3/c1-16-10-20(15-26(3,4)14-16)33-23-11-17(2)18(13-24(34)35-5)12-22(23)32-25(33)31-19-6-8-21(9-7-19)36-27(28,29)30/h6-9,11-12,16,20H,10,13-15H2,1-5H3,(H,31,32)/t16-,20+/m1/s1
InChIKeyBDSGLPYOGVRGRI-UZLBHIALSA-N
XLogP7.09
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate?
The IUPAC name of methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate (CID 118318671) is methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate?
The canonical SMILES for methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate is COC(=O)Cc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1C.
What is the InChIKey of methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate?
The InChIKey is BDSGLPYOGVRGRI-UZLBHIALSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-16-10-20(15-26(3,4)14-16)33-23-11-17(2)18(13-24(34)35-5)12-22(23)32-25(33)31-19-6-8-21(9-7-19)36-27(28,29)30/h6-9,11-12,16,20H,10,13-15H2,1-5H3,(H,31,32)/t16-,20+/m1/s1.
What are the key properties of methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate?
methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate has a molecular weight of 503.57 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate is sourced from PubChem (CID 118318671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).