methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate

C23H15BrF2N4O4 — CID 90879930

IUPACmethyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cc(Br)c(F)cc3F)cc2[nH]1
InChIInChI=1S/C23H15BrF2N4O4/c1-34-23(33)30-22-28-17-7-6-11(8-19(17)29-22)20(31)12-4-2-3-5-13(12)21(32)27-18-9-14(24)15(25)10-16(18)26/h2-10H,1H3,(H,27,32)(H2,28,29,30,33)
InChIKeyLOTGSNALJBHDBW-UHFFFAOYSA-N
MW529.30 g/mol
LogP5.27
Rot. Bonds5

About methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 90879930) has the molecular formula C23H15BrF2N4O4 and a molecular weight of 529.30 g/mol. Its IUPAC name is methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID90879930
Molecular FormulaC23H15BrF2N4O4
Molecular Weight529.30 g/mol
Exact Mass528.02
IUPAC Namemethyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cc(Br)c(F)cc3F)cc2[nH]1
InChIInChI=1S/C23H15BrF2N4O4/c1-34-23(33)30-22-28-17-7-6-11(8-19(17)29-22)20(31)12-4-2-3-5-13(12)21(32)27-18-9-14(24)15(25)10-16(18)26/h2-10H,1H3,(H,27,32)(H2,28,29,30,33)
InChIKeyLOTGSNALJBHDBW-UHFFFAOYSA-N
XLogP5.27
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.30
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
CID 90833199
methyl N-[6-[2-[(3-methoxyphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
CID 91428587
[6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid
CID 67376754
methyl N-[6-(2,4-dihydroxybenzoyl)-1H-benzimidazol-2-yl]carbamate
CID 118728666
2-methoxy-2-oxoacetic acid;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CID 138679261
[6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67045052
[6-(2-benzamidobenzoyl)-1H-benzimidazol-2-yl]carbamoyl 2,2,2-trifluoroacetate
CID 87532665
2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid
CID 102852549
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate
CID 22147004
N-(5-bromo-2,4-difluorophenyl)-1H-indole-2-carboxamide
CID 102854713
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
N-(1H-benzimidazol-2-yl)-4-bromo-2-fluorobenzamide
CID 51229009

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate (CID 90879930) is methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cc(Br)c(F)cc3F)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is LOTGSNALJBHDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF2N4O4/c1-34-23(33)30-22-28-17-7-6-11(8-19(17)29-22)20(31)12-4-2-3-5-13(12)21(32)27-18-9-14(24)15(25)10-16(18)26/h2-10H,1H3,(H,27,32)(H2,28,29,30,33).
What are the key properties of methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 529.30 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 90879930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).