methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate

C28H29Cl3N6O5 — CID 158204114

IUPACmethyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(=O)NC3CCN(C4CC4)CC3)nc12.COC(=O)c1cccc2[nH]c(C(Cl)(Cl)Cl)nc12
InChIInChI=1S/C18H22N4O3.C10H7Cl3N2O2/c1-25-18(24)13-3-2-4-14-15(13)21-16(20-14)17(23)19-11-7-9-22(10-8-11)12-5-6-12;1-17-8(16)5-3-2-4-6-7(5)15-9(14-6)10(11,12)13/h2-4,11-12H,5-10H2,1H3,(H,19,23)(H,20,21);2-4H,1H3,(H,14,15)
InChIKeyGBHCGKZGAANCEC-UHFFFAOYSA-N
MW635.94 g/mol
LogP4.88
Rot. Bonds5

About methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate

methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate (PubChem CID 158204114) has the molecular formula C28H29Cl3N6O5 and a molecular weight of 635.94 g/mol. Its IUPAC name is methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate
PubChem CID158204114
Molecular FormulaC28H29Cl3N6O5
Molecular Weight635.94 g/mol
Exact Mass634.13
IUPAC Namemethyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(=O)NC3CCN(C4CC4)CC3)nc12.COC(=O)c1cccc2[nH]c(C(Cl)(Cl)Cl)nc12
InChIInChI=1S/C18H22N4O3.C10H7Cl3N2O2/c1-25-18(24)13-3-2-4-14-15(13)21-16(20-14)17(23)19-11-7-9-22(10-8-11)12-5-6-12;1-17-8(16)5-3-2-4-6-7(5)15-9(14-6)10(11,12)13/h2-4,11-12H,5-10H2,1H3,(H,19,23)(H,20,21);2-4H,1H3,(H,14,15)
InChIKeyGBHCGKZGAANCEC-UHFFFAOYSA-N
XLogP4.88
TPSA142.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.94
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylic acid
CID 68615893
methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-3H-benzimidazole-5-carboxylate
CID 68615984
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
4-(2-methoxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide
CID 162143796
methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate
CID 113293378
methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate
CID 68616117
methyl 6-[(1-cyclopropylpiperidin-4-yl)amino]-2-methylpyridine-3-carboxylate
CID 133433125
N-(1-cyclopropylpiperidin-4-yl)-2-methylbenzamide
CID 39974888
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
2-chloro-N-(1-cyclopropylpiperidin-4-yl)pyridine-3-carboxamide
CID 60728134
N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-1H-indole-2-carboxamide
CID 44524833
methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride
CID 157076947

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate (CID 158204114) is methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(C(=O)NC3CCN(C4CC4)CC3)nc12.COC(=O)c1cccc2[nH]c(C(Cl)(Cl)Cl)nc12.
What is the InChIKey of methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate?
The InChIKey is GBHCGKZGAANCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.C10H7Cl3N2O2/c1-25-18(24)13-3-2-4-14-15(13)21-16(20-14)17(23)19-11-7-9-22(10-8-11)12-5-6-12;1-17-8(16)5-3-2-4-6-7(5)15-9(14-6)10(11,12)13/h2-4,11-12H,5-10H2,1H3,(H,19,23)(H,20,21);2-4H,1H3,(H,14,15).
What are the key properties of methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate?
methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate has a molecular weight of 635.94 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 158204114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).