methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate

C21H19FN4O4 — CID 87517166

IUPACmethyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(=O)N(F)c3ccc(C(=O)N4CCCC4)cc3)nc12
InChIInChI=1S/C21H19FN4O4/c1-30-21(29)15-5-4-6-16-17(15)24-18(23-16)20(28)26(22)14-9-7-13(8-10-14)19(27)25-11-2-3-12-25/h4-10H,2-3,11-12H2,1H3,(H,23,24)
InChIKeyFTGPGUZMNDFVFJ-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate

methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate (PubChem CID 87517166) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate
PubChem CID87517166
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Namemethyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(=O)N(F)c3ccc(C(=O)N4CCCC4)cc3)nc12
InChIInChI=1S/C21H19FN4O4/c1-30-21(29)15-5-4-6-16-17(15)24-18(23-16)20(28)26(22)14-9-7-13(8-10-14)19(27)25-11-2-3-12-25/h4-10H,2-3,11-12H2,1H3,(H,23,24)
InChIKeyFTGPGUZMNDFVFJ-UHFFFAOYSA-N
XLogP3.12
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate (CID 87517166) is methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(C(=O)N(F)c3ccc(C(=O)N4CCCC4)cc3)nc12.
What is the InChIKey of methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is FTGPGUZMNDFVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-30-21(29)15-5-4-6-16-17(15)24-18(23-16)20(28)26(22)14-9-7-13(8-10-14)19(27)25-11-2-3-12-25/h4-10H,2-3,11-12H2,1H3,(H,23,24).
What are the key properties of methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate?
methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 410.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[fluoro-[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 87517166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).