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

C20H22F3N3O — CID 156541898

IUPAC2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide
SMILESC=C(CCF)NC(=O)C(C)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C20H22F3N3O/c1-10(3-4-21)25-20(27)11(2)19-13-5-12(6-14(13)19)26-9-24-17-7-15(22)16(23)8-18(17)26/h7-9,11-14,19H,1,3-6H2,2H3,(H,25,27)/t11?,12?,13-,14+,19?
InChIKeySJZKYMJIOAGKRT-ACFDDBPHSA-N
MW377.41 g/mol
LogP4.14
Rot. Bonds6

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

2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide (PubChem CID 156541898) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide
PubChem CID156541898
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide
SMILESC=C(CCF)NC(=O)C(C)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C20H22F3N3O/c1-10(3-4-21)25-20(27)11(2)19-13-5-12(6-14(13)19)26-9-24-17-7-15(22)16(23)8-18(17)26/h7-9,11-14,19H,1,3-6H2,2H3,(H,25,27)/t11?,12?,13-,14+,19?
InChIKeySJZKYMJIOAGKRT-ACFDDBPHSA-N
XLogP4.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide?
The IUPAC name of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide (CID 156541898) is 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide.
What is the SMILES notation for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide?
The canonical SMILES for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide is C=C(CCF)NC(=O)C(C)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12.
What is the InChIKey of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide?
The InChIKey is SJZKYMJIOAGKRT-ACFDDBPHSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-10(3-4-21)25-20(27)11(2)19-13-5-12(6-14(13)19)26-9-24-17-7-15(22)16(23)8-18(17)26/h7-9,11-14,19H,1,3-6H2,2H3,(H,25,27)/t11?,12?,13-,14+,19?.
What are the key properties of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide?
2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide has a molecular weight of 377.41 g/mol, XLogP of 4.14, 6 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-bicyclo[3.1.0]hexanyl]-N-(4-fluorobut-1-en-2-yl)propanamide is sourced from PubChem (CID 156541898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).