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

C22H25F2N3O2 — CID 146318469

IUPAC2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide
SMILESCC(C(=O)NC12CC(CO)(C1)C2)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C22H25F2N3O2/c1-11(20(29)26-22-6-21(7-22,8-22)9-28)19-13-2-12(3-14(13)19)27-10-25-17-4-15(23)16(24)5-18(17)27/h4-5,10-14,19,28H,2-3,6-9H2,1H3,(H,26,29)/t11?,12?,13-,14+,19?,21?,22?
InChIKeyARDQOOFNHMKHPS-WCLFBGPDSA-N
MW401.46 g/mol
LogP3.18
Rot. Bonds5

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

2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide (PubChem CID 146318469) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide
PubChem CID146318469
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide
SMILESCC(C(=O)NC12CC(CO)(C1)C2)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C22H25F2N3O2/c1-11(20(29)26-22-6-21(7-22,8-22)9-28)19-13-2-12(3-14(13)19)27-10-25-17-4-15(23)16(24)5-18(17)27/h4-5,10-14,19,28H,2-3,6-9H2,1H3,(H,26,29)/t11?,12?,13-,14+,19?,21?,22?
InChIKeyARDQOOFNHMKHPS-WCLFBGPDSA-N
XLogP3.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide?
The IUPAC name of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide (CID 146318469) is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide.
What is the SMILES notation for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide?
The canonical SMILES for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide is CC(C(=O)NC12CC(CO)(C1)C2)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-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide?
The InChIKey is ARDQOOFNHMKHPS-WCLFBGPDSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-11(20(29)26-22-6-21(7-22,8-22)9-28)19-13-2-12(3-14(13)19)27-10-25-17-4-15(23)16(24)5-18(17)27/h4-5,10-14,19,28H,2-3,6-9H2,1H3,(H,26,29)/t11?,12?,13-,14+,19?,21?,22?.
What are the key properties of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide?
2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide has a molecular weight of 401.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide is sourced from PubChem (CID 146318469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).