1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate

C24H28F3N3O3 — CID 144901716

IUPAC1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
SMILESCC1CCCC(C)C1.COC(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C16H12F3N3O3.C8H16/c1-24-14(23)9-2-7-12-13(8-9)22-15(21-12)20-10-3-5-11(6-4-10)25-16(17,18)19;1-7-4-3-5-8(2)6-7/h2-8H,1H3,(H2,20,21,22);7-8H,3-6H2,1-2H3
InChIKeyGPSPATMJBHEXQL-UHFFFAOYSA-N
MW463.50 g/mol
LogP6.82
Rot. Bonds4

About 1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate

1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate (PubChem CID 144901716) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
PubChem CID144901716
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
SMILESCC1CCCC(C)C1.COC(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C16H12F3N3O3.C8H16/c1-24-14(23)9-2-7-12-13(8-9)22-15(21-12)20-10-3-5-11(6-4-10)25-16(17,18)19;1-7-4-3-5-8(2)6-7/h2-8H,1H3,(H2,20,21,22);7-8H,3-6H2,1-2H3
InChIKeyGPSPATMJBHEXQL-UHFFFAOYSA-N
XLogP6.82
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

piperidin-1-yl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]methanone
CID 155001431
methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate
CID 123680659
4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
CID 145066753
N-cyclopropyl-2-[[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]oxy]acetamide
CID 144901895
1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate
CID 145226524
1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate
CID 144901854
2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide
CID 144901772
1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine
CID 144901556
methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 130363770
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-4-(trifluoromethoxy)benzamide
CID 47825987
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate
CID 156565059

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate (CID 144901716) is 1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate is CC1CCCC(C)C1.COC(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate?
The InChIKey is GPSPATMJBHEXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3.C8H16/c1-24-14(23)9-2-7-12-13(8-9)22-15(21-12)20-10-3-5-11(6-4-10)25-16(17,18)19;1-7-4-3-5-8(2)6-7/h2-8H,1H3,(H2,20,21,22);7-8H,3-6H2,1-2H3.
What are the key properties of 1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate?
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate has a molecular weight of 463.50 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 144901716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).