2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid

C18H13F3N4O4 — CID 170751241

IUPAC2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESNC(=O)c1nc2ccc(OC(F)(F)F)cc2n1-c1cccc(C2CC2C(=O)O)n1
InChIInChI=1S/C18H13F3N4O4/c19-18(20,21)29-8-4-5-12-13(6-8)25(16(24-12)15(22)26)14-3-1-2-11(23-14)9-7-10(9)17(27)28/h1-6,9-10H,7H2,(H2,22,26)(H,27,28)
InChIKeyZHXYBOITQSYXBN-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.61
Rot. Bonds5

About 2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid

2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 170751241) has the molecular formula C18H13F3N4O4 and a molecular weight of 406.32 g/mol. Its IUPAC name is 2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID170751241
Molecular FormulaC18H13F3N4O4
Molecular Weight406.32 g/mol
Exact Mass406.09
IUPAC Name2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESNC(=O)c1nc2ccc(OC(F)(F)F)cc2n1-c1cccc(C2CC2C(=O)O)n1
InChIInChI=1S/C18H13F3N4O4/c19-18(20,21)29-8-4-5-12-13(6-8)25(16(24-12)15(22)26)14-3-1-2-11(23-14)9-7-10(9)17(27)28/h1-6,9-10H,7H2,(H2,22,26)(H,27,28)
InChIKeyZHXYBOITQSYXBN-UHFFFAOYSA-N
XLogP2.61
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 170751241) is 2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid is NC(=O)c1nc2ccc(OC(F)(F)F)cc2n1-c1cccc(C2CC2C(=O)O)n1.
What is the InChIKey of 2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZHXYBOITQSYXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4/c19-18(20,21)29-8-4-5-12-13(6-8)25(16(24-12)15(22)26)14-3-1-2-11(23-14)9-7-10(9)17(27)28/h1-6,9-10H,7H2,(H2,22,26)(H,27,28).
What are the key properties of 2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid?
2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 406.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170751241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).