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

C21H18ClF2N5O2 — CID 146458594

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-n3ccnc3)c21
InChIInChI=1S/C21H18ClF2N5O2/c1-13(2)29-12-26-17-9-14(10-18(19(17)29)28-8-7-25-11-28)20(30)27-15-3-5-16(6-4-15)31-21(22,23)24/h3-13H,1-2H3,(H,27,30)
InChIKeyYUSUSZLMJZVSFY-UHFFFAOYSA-N
MW445.86 g/mol
LogP5.22
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 146458594) has the molecular formula C21H18ClF2N5O2 and a molecular weight of 445.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID146458594
Molecular FormulaC21H18ClF2N5O2
Molecular Weight445.86 g/mol
Exact Mass445.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-n3ccnc3)c21
InChIInChI=1S/C21H18ClF2N5O2/c1-13(2)29-12-26-17-9-14(10-18(19(17)29)28-8-7-25-11-28)20(30)27-15-3-5-16(6-4-15)31-21(22,23)24/h3-13H,1-2H3,(H,27,30)
InChIKeyYUSUSZLMJZVSFY-UHFFFAOYSA-N
XLogP5.22
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.86
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide (CID 146458594) is N-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-n3ccnc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is YUSUSZLMJZVSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O2/c1-13(2)29-12-26-17-9-14(10-18(19(17)29)28-8-7-25-11-28)20(30)27-15-3-5-16(6-4-15)31-21(22,23)24/h3-13H,1-2H3,(H,27,30).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 445.86 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-7-imidazol-1-yl-1-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).