2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide

C24H29F2N3O2 — CID 156541888

IUPAC2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide
SMILESCC(C(=O)NC1CC2(C(C)O)CCC12)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C24H29F2N3O2/c1-11(23(31)28-20-9-24(12(2)30)4-3-16(20)24)22-14-5-13(6-15(14)22)29-10-27-19-7-17(25)18(26)8-21(19)29/h7-8,10-16,20,22,30H,3-6,9H2,1-2H3,(H,28,31)/t11?,12?,13?,14-,15+,16?,20?,22?,24?
InChIKeyHPRMKPOKZJWKCR-SFCMOBRGSA-N
MW429.51 g/mol
LogP3.81
Rot. Bonds5

About 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide

2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide (PubChem CID 156541888) has the molecular formula C24H29F2N3O2 and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide
PubChem CID156541888
Molecular FormulaC24H29F2N3O2
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide
SMILESCC(C(=O)NC1CC2(C(C)O)CCC12)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C24H29F2N3O2/c1-11(23(31)28-20-9-24(12(2)30)4-3-16(20)24)22-14-5-13(6-15(14)22)29-10-27-19-7-17(25)18(26)8-21(19)29/h7-8,10-16,20,22,30H,3-6,9H2,1-2H3,(H,28,31)/t11?,12?,13?,14-,15+,16?,20?,22?,24?
InChIKeyHPRMKPOKZJWKCR-SFCMOBRGSA-N
XLogP3.81
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]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-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide?
The IUPAC name of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide (CID 156541888) is 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide.
What is the SMILES notation for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide?
The canonical SMILES for 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide is CC(C(=O)NC1CC2(C(C)O)CCC12)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-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide?
The InChIKey is HPRMKPOKZJWKCR-SFCMOBRGSA-N. The full InChI is InChI=1S/C24H29F2N3O2/c1-11(23(31)28-20-9-24(12(2)30)4-3-16(20)24)22-14-5-13(6-15(14)22)29-10-27-19-7-17(25)18(26)8-21(19)29/h7-8,10-16,20,22,30H,3-6,9H2,1-2H3,(H,28,31)/t11?,12?,13?,14-,15+,16?,20?,22?,24?.
What are the key properties of 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide?
2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide has a molecular weight of 429.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide is sourced from PubChem (CID 156541888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).