1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid

C46H60F4N6O4 — CID 157135676

IUPAC1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C27H36F2N4O2.C19H24F2N2O2/c1-26(2,3)25-31-21-14-18(24(35)32-13-10-19(16-32)23(34)30-20-5-6-20)4-7-22(21)33(25)15-17-8-11-27(28,29)12-9-17;1-18(2,3)17-22-14-10-13(16(24)25)4-5-15(14)23(17)11-12-6-8-19(20,21)9-7-12/h4,7,14,17,19-20H,5-6,8-13,15-16H2,1-3H3,(H,30,34);4-5,10,12H,6-9,11H2,1-3H3,(H,24,25)
InChIKeyAJOYWXJQFYNNPJ-UHFFFAOYSA-N
MW837.02 g/mol
LogP9.76
Rot. Bonds8

About 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid

1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 157135676) has the molecular formula C46H60F4N6O4 and a molecular weight of 837.02 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid
PubChem CID157135676
Molecular FormulaC46H60F4N6O4
Molecular Weight837.02 g/mol
Exact Mass836.46
IUPAC Name1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C27H36F2N4O2.C19H24F2N2O2/c1-26(2,3)25-31-21-14-18(24(35)32-13-10-19(16-32)23(34)30-20-5-6-20)4-7-22(21)33(25)15-17-8-11-27(28,29)12-9-17;1-18(2,3)17-22-14-10-13(16(24)25)4-5-15(14)23(17)11-12-6-8-19(20,21)9-7-12/h4,7,14,17,19-20H,5-6,8-13,15-16H2,1-3H3,(H,30,34);4-5,10,12H,6-9,11H2,1-3H3,(H,24,25)
InChIKeyAJOYWXJQFYNNPJ-UHFFFAOYSA-N
XLogP9.76
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.02
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[(4-Propan-2-Ylphenyl)amino]-1-[(1~{s},5~{s})-3,3,5-Trimethylcyclohexyl]benzimidazole-5-Carboxylic Acid
CID 118311107
2-(3-{[2-(5-Carbamoyl-1H-benzoimidazol-2-ylmethyl)-3-methyl-3H-benzoimidazole-5-carbonyl]-amino}-5-carboxy-benzoylamino)-succinic acid
CID 489260
2-[5-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511757
2-[5-[[4-Methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515727
2-[5-[[2-Butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155524875
2-[5-[[4-Methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155530112
2-[5-[[2-Ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155530608
2-[5-[[2-Ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155534454
Dabigatran metabolite M324
CID 69624070
2-(4-Amino-phenyl)-1-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745863
4''-((6-(1-phenylpropylcarbamoyl)-2-propyl-1H-benzo[d]imidazol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46232959
(2R,3R)-2-amino-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 49797616

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid (CID 157135676) is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid is CC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCC(F)(F)CC1.
What is the InChIKey of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is AJOYWXJQFYNNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N4O2.C19H24F2N2O2/c1-26(2,3)25-31-21-14-18(24(35)32-13-10-19(16-32)23(34)30-20-5-6-20)4-7-22(21)33(25)15-17-8-11-27(28,29)12-9-17;1-18(2,3)17-22-14-10-13(16(24)25)4-5-15(14)23(17)11-12-6-8-19(20,21)9-7-12/h4,7,14,17,19-20H,5-6,8-13,15-16H2,1-3H3,(H,30,34);4-5,10,12H,6-9,11H2,1-3H3,(H,24,25).
What are the key properties of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid?
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 837.02 g/mol, XLogP of 9.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 157135676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).