2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide

C30H29F2N3O4 — CID 67372641

IUPAC2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide
SMILESCOC(c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H29F2N3O4/c1-37-28(18-8-4-2-5-9-18)29-34-23-15-21(31)22(32)16-24(23)35(29)27(30(36)33-20-10-6-3-7-11-20)19-12-13-25-26(14-19)39-17-38-25/h2,4-5,8-9,12-16,20,27-28H,3,6-7,10-11,17H2,1H3,(H,33,36)
InChIKeyNAFZGRGGOQFYPL-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.82
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide (PubChem CID 67372641) has the molecular formula C30H29F2N3O4 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide
PubChem CID67372641
Molecular FormulaC30H29F2N3O4
Molecular Weight533.58 g/mol
Exact Mass533.21
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide
SMILESCOC(c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H29F2N3O4/c1-37-28(18-8-4-2-5-9-18)29-34-23-15-21(31)22(32)16-24(23)35(29)27(30(36)33-20-10-6-3-7-11-20)19-12-13-25-26(14-19)39-17-38-25/h2,4-5,8-9,12-16,20,27-28H,3,6-7,10-11,17H2,1H3,(H,33,36)
InChIKeyNAFZGRGGOQFYPL-UHFFFAOYSA-N
XLogP5.82
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide (CID 67372641) is 2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide is COC(c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide?
The InChIKey is NAFZGRGGOQFYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O4/c1-37-28(18-8-4-2-5-9-18)29-34-23-15-21(31)22(32)16-24(23)35(29)27(30(36)33-20-10-6-3-7-11-20)19-12-13-25-26(14-19)39-17-38-25/h2,4-5,8-9,12-16,20,27-28H,3,6-7,10-11,17H2,1H3,(H,33,36).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide has a molecular weight of 533.58 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 67372641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).