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

C25H29F3N2O3 — CID 145226524

IUPAC1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCC1(C)CCCCC1.COC(=O)c1ccc2nc(Cc3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C17H13F3N2O3.C8H16/c1-24-16(23)11-4-7-13-14(9-11)22-15(21-13)8-10-2-5-12(6-3-10)25-17(18,19)20;1-8(2)6-4-3-5-7-8/h2-7,9H,8H2,1H3,(H,21,22);3-7H2,1-2H3
InChIKeySUYNDUZFWDKAEY-UHFFFAOYSA-N
MW462.51 g/mol
LogP6.82
Rot. Bonds4

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

1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 145226524) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate
PubChem CID145226524
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate
SMILESCC1(C)CCCCC1.COC(=O)c1ccc2nc(Cc3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C17H13F3N2O3.C8H16/c1-24-16(23)11-4-7-13-14(9-11)22-15(21-13)8-10-2-5-12(6-3-10)25-17(18,19)20;1-8(2)6-4-3-5-7-8/h2-7,9H,8H2,1H3,(H,21,22);3-7H2,1-2H3
InChIKeySUYNDUZFWDKAEY-UHFFFAOYSA-N
XLogP6.82
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate (CID 145226524) is 1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate is CC1(C)CCCCC1.COC(=O)c1ccc2nc(Cc3ccc(OC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is SUYNDUZFWDKAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3.C8H16/c1-24-16(23)11-4-7-13-14(9-11)22-15(21-13)8-10-2-5-12(6-3-10)25-17(18,19)20;1-8(2)6-4-3-5-7-8/h2-7,9H,8H2,1H3,(H,21,22);3-7H2,1-2H3.
What are the key properties of 1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate?
1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 145226524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).