N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide

C20H16ClF2N5O4 — CID 146458698

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3noc(=O)[nH]3)c21
InChIInChI=1S/C20H16ClF2N5O4/c1-10(2)28-9-24-15-8-11(7-14(16(15)28)17-26-19(30)32-27-17)18(29)25-12-3-5-13(6-4-12)31-20(21,22)23/h3-10H,1-2H3,(H,25,29)(H,26,27,30)
InChIKeyWELMQGYYKWQVML-UHFFFAOYSA-N
MW463.83 g/mol
LogP4.38
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 146458698) has the molecular formula C20H16ClF2N5O4 and a molecular weight of 463.83 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID146458698
Molecular FormulaC20H16ClF2N5O4
Molecular Weight463.83 g/mol
Exact Mass463.09
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3noc(=O)[nH]3)c21
InChIInChI=1S/C20H16ClF2N5O4/c1-10(2)28-9-24-15-8-11(7-14(16(15)28)17-26-19(30)32-27-17)18(29)25-12-3-5-13(6-4-12)31-20(21,22)23/h3-10H,1-2H3,(H,25,29)(H,26,27,30)
InChIKeyWELMQGYYKWQVML-UHFFFAOYSA-N
XLogP4.38
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.83
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methoxypyrimidin-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146507824
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 161448598
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(1S)-1-cyclopropylethyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146508269
N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146458670
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146507803
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 161448596
7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-fluoro-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146458608
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146509062
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 146509065
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-thiophen-3-ylbenzimidazole-5-carboxamide
CID 158106004
N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide
CID 158452875
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146508270

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide (CID 146458698) is N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3noc(=O)[nH]3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is WELMQGYYKWQVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5O4/c1-10(2)28-9-24-15-8-11(7-14(16(15)28)17-26-19(30)32-27-17)18(29)25-12-3-5-13(6-4-12)31-20(21,22)23/h3-10H,1-2H3,(H,25,29)(H,26,27,30).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 463.83 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).