N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

C22H24F3N3O — CID 153315648

IUPACN-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
SMILESCC[C@@H](NC(=O)C12CC(F)(C1)C2)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C22H24F3N3O/c1-2-16(27-20(29)21-7-22(25,8-21)9-21)19-12-3-11(4-13(12)19)28-10-26-17-5-14(23)15(24)6-18(17)28/h5-6,10-13,16,19H,2-4,7-9H2,1H3,(H,27,29)/t11?,12-,13+,16-,19?,21?,22?/m1/s1
InChIKeyQUTOLCHGOMSFSM-ZVWPMLLZSA-N
MW403.45 g/mol
LogP4.30
Rot. Bonds5

About N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 153315648) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
PubChem CID153315648
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC NameN-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
SMILESCC[C@@H](NC(=O)C12CC(F)(C1)C2)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C22H24F3N3O/c1-2-16(27-20(29)21-7-22(25,8-21)9-21)19-12-3-11(4-13(12)19)28-10-26-17-5-14(23)15(24)6-18(17)28/h5-6,10-13,16,19H,2-4,7-9H2,1H3,(H,27,29)/t11?,12-,13+,16-,19?,21?,22?/m1/s1
InChIKeyQUTOLCHGOMSFSM-ZVWPMLLZSA-N
XLogP4.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (CID 153315648) is N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is CC[C@@H](NC(=O)C12CC(F)(C1)C2)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12.
What is the InChIKey of N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is QUTOLCHGOMSFSM-ZVWPMLLZSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-2-16(27-20(29)21-7-22(25,8-21)9-21)19-12-3-11(4-13(12)19)28-10-26-17-5-14(23)15(24)6-18(17)28/h5-6,10-13,16,19H,2-4,7-9H2,1H3,(H,27,29)/t11?,12-,13+,16-,19?,21?,22?/m1/s1.
What are the key properties of N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 153315648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).