N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide

C27H24F2N4O2 — CID 126726541

IUPACN-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(OC)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)C#N)cc21
InChIInChI=1S/C27H24F2N4O2/c1-3-33-23-16-19(24(34)31-18-26(28,29)17-30)14-15-22(23)32-25(33)27(35-2,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16H,3,18H2,1-2H3,(H,31,34)
InChIKeyJXDFQOAJSSGUAO-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.88
Rot. Bonds8

About N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide

N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 126726541) has the molecular formula C27H24F2N4O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID126726541
Molecular FormulaC27H24F2N4O2
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC NameN-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(OC)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)C#N)cc21
InChIInChI=1S/C27H24F2N4O2/c1-3-33-23-16-19(24(34)31-18-26(28,29)17-30)14-15-22(23)32-25(33)27(35-2,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16H,3,18H2,1-2H3,(H,31,34)
InChIKeyJXDFQOAJSSGUAO-UHFFFAOYSA-N
XLogP4.88
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide (CID 126726541) is N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide is CCn1c(C(OC)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)C#N)cc21.
What is the InChIKey of N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is JXDFQOAJSSGUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O2/c1-3-33-23-16-19(24(34)31-18-26(28,29)17-30)14-15-22(23)32-25(33)27(35-2,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16H,3,18H2,1-2H3,(H,31,34).
What are the key properties of N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide?
N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 474.51 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126726541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).