1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate

C25H29F4N3O3 — CID 144901854

IUPAC1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate
SMILESCC1(C)CCCCC1.COC(=O)Cc1cc2[nH]c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1F
InChIInChI=1S/C17H13F4N3O3.C8H16/c1-26-15(25)7-9-6-13-14(8-12(9)18)24-16(23-13)22-10-2-4-11(5-3-10)27-17(19,20)21;1-8(2)6-4-3-5-7-8/h2-6,8H,7H2,1H3,(H2,22,23,24);3-7H2,1-2H3
InChIKeyLTSROFNCNNYCEK-UHFFFAOYSA-N
MW495.52 g/mol
LogP7.04
Rot. Bonds5

About 1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate

1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate (PubChem CID 144901854) has the molecular formula C25H29F4N3O3 and a molecular weight of 495.52 g/mol. Its IUPAC name is 1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate.

Molecular Properties

Compound Name1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate
PubChem CID144901854
Molecular FormulaC25H29F4N3O3
Molecular Weight495.52 g/mol
Exact Mass495.21
IUPAC Name1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate
SMILESCC1(C)CCCCC1.COC(=O)Cc1cc2[nH]c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1F
InChIInChI=1S/C17H13F4N3O3.C8H16/c1-26-15(25)7-9-6-13-14(8-12(9)18)24-16(23-13)22-10-2-4-11(5-3-10)27-17(19,20)21;1-8(2)6-4-3-5-7-8/h2-6,8H,7H2,1H3,(H2,22,23,24);3-7H2,1-2H3
InChIKeyLTSROFNCNNYCEK-UHFFFAOYSA-N
XLogP7.04
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate with MolForge

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Related Compounds

1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine
CID 144901556
1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate
CID 144901685
methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate
CID 123680659
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716
piperidin-1-yl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]methanone
CID 155001431
1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate
CID 145226524
N-cyclopropyl-2-[[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]oxy]acetamide
CID 144901895
1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid
CID 144901844
4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
CID 145066753
2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide
CID 144901772
methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate
CID 144901672
1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 86634970

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate?
The IUPAC name of 1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate (CID 144901854) is 1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate.
What is the SMILES notation for 1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate?
The canonical SMILES for 1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate is CC1(C)CCCCC1.COC(=O)Cc1cc2[nH]c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1F.
What is the InChIKey of 1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate?
The InChIKey is LTSROFNCNNYCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O3.C8H16/c1-26-15(25)7-9-6-13-14(8-12(9)18)24-16(23-13)22-10-2-4-11(5-3-10)27-17(19,20)21;1-8(2)6-4-3-5-7-8/h2-6,8H,7H2,1H3,(H2,22,23,24);3-7H2,1-2H3.
What are the key properties of 1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate?
1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate has a molecular weight of 495.52 g/mol, XLogP of 7.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate is sourced from PubChem (CID 144901854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).