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

C22H18ClF2N5O3 — CID 146507886

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCCn1c(OC)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C22H18ClF2N5O3/c1-3-30-19-17(14-10-26-12-27-11-14)8-13(9-18(19)29-21(30)32-2)20(31)28-15-4-6-16(7-5-15)33-22(23,24)25/h4-12H,3H2,1-2H3,(H,28,31)
InChIKeyVFXYTVJSDPFXQO-UHFFFAOYSA-N
MW473.87 g/mol
LogP4.94
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507886) has the molecular formula C22H18ClF2N5O3 and a molecular weight of 473.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507886
Molecular FormulaC22H18ClF2N5O3
Molecular Weight473.87 g/mol
Exact Mass473.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCCn1c(OC)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C22H18ClF2N5O3/c1-3-30-19-17(14-10-26-12-27-11-14)8-13(9-18(19)29-21(30)32-2)20(31)28-15-4-6-16(7-5-15)33-22(23,24)25/h4-12H,3H2,1-2H3,(H,28,31)
InChIKeyVFXYTVJSDPFXQO-UHFFFAOYSA-N
XLogP4.94
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.87
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507886) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is CCn1c(OC)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is VFXYTVJSDPFXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3/c1-3-30-19-17(14-10-26-12-27-11-14)8-13(9-18(19)29-21(30)32-2)20(31)28-15-4-6-16(7-5-15)33-22(23,24)25/h4-12H,3H2,1-2H3,(H,28,31).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 473.87 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).