7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide

C18H15BrClF2N3O2 — CID 146458685

IUPAC7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c21
InChIInChI=1S/C18H15BrClF2N3O2/c1-10(2)25-9-23-15-8-11(7-14(19)16(15)25)17(26)24-12-3-5-13(6-4-12)27-18(20,21)22/h3-10H,1-2H3,(H,24,26)
InChIKeyJAKWLUZBLWZBPN-UHFFFAOYSA-N
MW458.69 g/mol
LogP5.80
Rot. Bonds5

About 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide

7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 146458685) has the molecular formula C18H15BrClF2N3O2 and a molecular weight of 458.69 g/mol. Its IUPAC name is 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID146458685
Molecular FormulaC18H15BrClF2N3O2
Molecular Weight458.69 g/mol
Exact Mass457.00
IUPAC Name7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c21
InChIInChI=1S/C18H15BrClF2N3O2/c1-10(2)25-9-23-15-8-11(7-14(19)16(15)25)17(26)24-12-3-5-13(6-4-12)27-18(20,21)22/h3-10H,1-2H3,(H,24,26)
InChIKeyJAKWLUZBLWZBPN-UHFFFAOYSA-N
XLogP5.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide (CID 146458685) is 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c21.
What is the InChIKey of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is JAKWLUZBLWZBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClF2N3O2/c1-10(2)25-9-23-15-8-11(7-14(19)16(15)25)17(26)24-12-3-5-13(6-4-12)27-18(20,21)22/h3-10H,1-2H3,(H,24,26).
What are the key properties of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide?
7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 458.69 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).