methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate

C20H18FN5O2 — CID 14500558

IUPACmethyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C(c3ccc(F)cc3)n3cnc(C)c3)cc2[nH]1
InChIInChI=1S/C20H18FN5O2/c1-12-10-26(11-22-12)18(13-3-6-15(21)7-4-13)14-5-8-16-17(9-14)24-19(23-16)25-20(27)28-2/h3-11,18H,1-2H3,(H2,23,24,25,27)
InChIKeyUTHKNFMTKDLCMI-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.02
Rot. Bonds4

About methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 14500558) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID14500558
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Namemethyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C(c3ccc(F)cc3)n3cnc(C)c3)cc2[nH]1
InChIInChI=1S/C20H18FN5O2/c1-12-10-26(11-22-12)18(13-3-6-15(21)7-4-13)14-5-8-16-17(9-14)24-19(23-16)25-20(27)28-2/h3-11,18H,1-2H3,(H2,23,24,25,27)
InChIKeyUTHKNFMTKDLCMI-UHFFFAOYSA-N
XLogP4.02
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate (CID 14500558) is methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C(c3ccc(F)cc3)n3cnc(C)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is UTHKNFMTKDLCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-12-10-26(11-22-12)18(13-3-6-15(21)7-4-13)14-5-8-16-17(9-14)24-19(23-16)25-20(27)28-2/h3-11,18H,1-2H3,(H2,23,24,25,27).
What are the key properties of methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 379.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 14500558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).