methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate

C25H28F3N3O3 — CID 130363770

IUPACmethyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2c1
InChIInChI=1S/C25H28F3N3O3/c1-15-11-18(14-24(2,3)13-15)31-21-12-16(22(32)33-4)5-10-20(21)30-23(31)29-17-6-8-19(9-7-17)34-25(26,27)28/h5-10,12,15,18H,11,13-14H2,1-4H3,(H,29,30)/t15-,18+/m1/s1
InChIKeyHQLJGKDTIHKATM-QAPCUYQASA-N
MW475.51 g/mol
LogP6.85
Rot. Bonds5

About methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate

methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (PubChem CID 130363770) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
PubChem CID130363770
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Namemethyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2c1
InChIInChI=1S/C25H28F3N3O3/c1-15-11-18(14-24(2,3)13-15)31-21-12-16(22(32)33-4)5-10-20(21)30-23(31)29-17-6-8-19(9-7-17)34-25(26,27)28/h5-10,12,15,18H,11,13-14H2,1-4H3,(H,29,30)/t15-,18+/m1/s1
InChIKeyHQLJGKDTIHKATM-QAPCUYQASA-N
XLogP6.85
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 130363820
methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 137446855
N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 155001462
6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118318393
2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
N-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetamide
CID 118318469
N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118310390
methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
CID 118318671
methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 162133472
6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 118318594
N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide
CID 118311129

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (CID 130363770) is methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2c1.
What is the InChIKey of methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The InChIKey is HQLJGKDTIHKATM-QAPCUYQASA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-15-11-18(14-24(2,3)13-15)31-21-12-16(22(32)33-4)5-10-20(21)30-23(31)29-17-6-8-19(9-7-17)34-25(26,27)28/h5-10,12,15,18H,11,13-14H2,1-4H3,(H,29,30)/t15-,18+/m1/s1.
What are the key properties of methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 130363770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).