2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide

C22H25F4N3O — CID 146318380

IUPAC2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide
SMILESCC(C(=O)NC1CCC(F)(F)CC1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C22H25F4N3O/c1-11(21(30)28-12-2-4-22(25,26)5-3-12)20-14-6-13(7-15(14)20)29-10-27-18-8-16(23)17(24)9-19(18)29/h8-15,20H,2-7H2,1H3,(H,28,30)/t11?,13?,14-,15+,20?
InChIKeyAWWUTSKSTRDNMV-FENARFSQSA-N
MW423.45 g/mol
LogP4.84
Rot. Bonds4

About 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide

2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide (PubChem CID 146318380) has the molecular formula C22H25F4N3O and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide
PubChem CID146318380
Molecular FormulaC22H25F4N3O
Molecular Weight423.45 g/mol
Exact Mass423.19
IUPAC Name2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide
SMILESCC(C(=O)NC1CCC(F)(F)CC1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C22H25F4N3O/c1-11(21(30)28-12-2-4-22(25,26)5-3-12)20-14-6-13(7-15(14)20)29-10-27-18-8-16(23)17(24)9-19(18)29/h8-15,20H,2-7H2,1H3,(H,28,30)/t11?,13?,14-,15+,20?
InChIKeyAWWUTSKSTRDNMV-FENARFSQSA-N
XLogP4.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide?
The IUPAC name of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide (CID 146318380) is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide.
What is the SMILES notation for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide?
The canonical SMILES for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide is CC(C(=O)NC1CCC(F)(F)CC1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12.
What is the InChIKey of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide?
The InChIKey is AWWUTSKSTRDNMV-FENARFSQSA-N. The full InChI is InChI=1S/C22H25F4N3O/c1-11(21(30)28-12-2-4-22(25,26)5-3-12)20-14-6-13(7-15(14)20)29-10-27-18-8-16(23)17(24)9-19(18)29/h8-15,20H,2-7H2,1H3,(H,28,30)/t11?,13?,14-,15+,20?.
What are the key properties of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide?
2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide has a molecular weight of 423.45 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4,4-difluorocyclohexyl)propanamide is sourced from PubChem (CID 146318380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).