2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide

C22H24F3N3O — CID 153395492

IUPAC2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide
SMILESCC(C(=O)NC12CC(F)(C1)C2)C1(C)[C@@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIInChI=1S/C22H24F3N3O/c1-11(19(29)27-22-7-21(25,8-22)9-22)20(2)13-3-12(4-14(13)20)28-10-26-17-5-15(23)16(24)6-18(17)28/h5-6,10-14H,3-4,7-9H2,1-2H3,(H,27,29)/t11?,12?,13-,14+,20?,21?,22?
InChIKeyQQKXCDBBZDQDOK-CUIVRGDUSA-N
MW403.45 g/mol
LogP4.30
Rot. Bonds4

About 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide

2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide (PubChem CID 153395492) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide
PubChem CID153395492
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide
SMILESCC(C(=O)NC12CC(F)(C1)C2)C1(C)[C@@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIInChI=1S/C22H24F3N3O/c1-11(19(29)27-22-7-21(25,8-22)9-22)20(2)13-3-12(4-14(13)20)28-10-26-17-5-15(23)16(24)6-18(17)28/h5-6,10-14H,3-4,7-9H2,1-2H3,(H,27,29)/t11?,12?,13-,14+,20?,21?,22?
InChIKeyQQKXCDBBZDQDOK-CUIVRGDUSA-N
XLogP4.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide?
The IUPAC name of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide (CID 153395492) is 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide.
What is the SMILES notation for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide?
The canonical SMILES for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide is CC(C(=O)NC12CC(F)(C1)C2)C1(C)[C@@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]21.
What is the InChIKey of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide?
The InChIKey is QQKXCDBBZDQDOK-CUIVRGDUSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-11(19(29)27-22-7-21(25,8-22)9-22)20(2)13-3-12(4-14(13)20)28-10-26-17-5-15(23)16(24)6-18(17)28/h5-6,10-14H,3-4,7-9H2,1-2H3,(H,27,29)/t11?,12?,13-,14+,20?,21?,22?.
What are the key properties of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide?
2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide has a molecular weight of 403.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-methyl-6-bicyclo[3.1.0]hexanyl]-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide is sourced from PubChem (CID 153395492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).