6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide

C22H21ClF2N4O3 — CID 146507801

IUPAC6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(C(=O)NC3CC3)c21
InChIInChI=1S/C22H21ClF2N4O3/c1-12(2)29-11-26-18-10-13(9-17(19(18)29)21(31)28-14-3-4-14)20(30)27-15-5-7-16(8-6-15)32-22(23,24)25/h5-12,14H,3-4H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyXXGBUISVYLIOKJ-UHFFFAOYSA-N
MW462.88 g/mol
LogP4.93
Rot. Bonds7

About 6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide

6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide (PubChem CID 146507801) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is 6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide
PubChem CID146507801
Molecular FormulaC22H21ClF2N4O3
Molecular Weight462.88 g/mol
Exact Mass462.13
IUPAC Name6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(C(=O)NC3CC3)c21
InChIInChI=1S/C22H21ClF2N4O3/c1-12(2)29-11-26-18-10-13(9-17(19(18)29)21(31)28-14-3-4-14)20(30)27-15-5-7-16(8-6-15)32-22(23,24)25/h5-12,14H,3-4H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyXXGBUISVYLIOKJ-UHFFFAOYSA-N
XLogP4.93
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide?
The IUPAC name of 6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide (CID 146507801) is 6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide?
The canonical SMILES for 6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide is CC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(C(=O)NC3CC3)c21.
What is the InChIKey of 6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide?
The InChIKey is XXGBUISVYLIOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c1-12(2)29-11-26-18-10-13(9-17(19(18)29)21(31)28-14-3-4-14)20(30)27-15-5-7-16(8-6-15)32-22(23,24)25/h5-12,14H,3-4H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide?
6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide has a molecular weight of 462.88 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-[chloro(difluoro)methoxy]phenyl]-4-N-cyclopropyl-3-propan-2-ylbenzimidazole-4,6-dicarboxamide is sourced from PubChem (CID 146507801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).