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

C22H22F5N3O — CID 146318361

IUPAC2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide
SMILESCC(C(=O)NC12CC(C(F)(F)F)(C1)C2)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C22H22F5N3O/c1-10(19(31)29-21-6-20(7-21,8-21)22(25,26)27)18-12-2-11(3-13(12)18)30-9-28-16-4-14(23)15(24)5-17(16)30/h4-5,9-13,18H,2-3,6-8H2,1H3,(H,29,31)/t10?,11?,12-,13+,18?,20?,21?
InChIKeyQCVAUEIPKZJNMO-BNLKATORSA-N
MW439.43 g/mol
LogP4.75
Rot. Bonds4

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

2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide (PubChem CID 146318361) has the molecular formula C22H22F5N3O and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(trifluoromethyl)-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-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide
PubChem CID146318361
Molecular FormulaC22H22F5N3O
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide
SMILESCC(C(=O)NC12CC(C(F)(F)F)(C1)C2)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C22H22F5N3O/c1-10(19(31)29-21-6-20(7-21,8-21)22(25,26)27)18-12-2-11(3-13(12)18)30-9-28-16-4-14(23)15(24)5-17(16)30/h4-5,9-13,18H,2-3,6-8H2,1H3,(H,29,31)/t10?,11?,12-,13+,18?,20?,21?
InChIKeyQCVAUEIPKZJNMO-BNLKATORSA-N
XLogP4.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide (CID 146318361) is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide is CC(C(=O)NC12CC(C(F)(F)F)(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-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide?
The InChIKey is QCVAUEIPKZJNMO-BNLKATORSA-N. The full InChI is InChI=1S/C22H22F5N3O/c1-10(19(31)29-21-6-20(7-21,8-21)22(25,26)27)18-12-2-11(3-13(12)18)30-9-28-16-4-14(23)15(24)5-17(16)30/h4-5,9-13,18H,2-3,6-8H2,1H3,(H,29,31)/t10?,11?,12-,13+,18?,20?,21?.
What are the key properties of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide?
2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide has a molecular weight of 439.43 g/mol, XLogP of 4.75, 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-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanamide is sourced from PubChem (CID 146318361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).