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

C21H18F5N5O — CID 146318386

IUPAC2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide
SMILESCC(C(=O)Nc1cnc(C(F)(F)F)nc1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C21H18F5N5O/c1-9(19(32)30-10-6-27-20(28-7-10)21(24,25)26)18-12-2-11(3-13(12)18)31-8-29-16-4-14(22)15(23)5-17(16)31/h4-9,11-13,18H,2-3H2,1H3,(H,30,32)/t9?,11?,12-,13+,18?
InChIKeyJDEHUVGOALVYPI-HFLJARJXSA-N
MW451.40 g/mol
LogP4.60
Rot. Bonds4

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

2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide (PubChem CID 146318386) has the molecular formula C21H18F5N5O and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide
PubChem CID146318386
Molecular FormulaC21H18F5N5O
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Name2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide
SMILESCC(C(=O)Nc1cnc(C(F)(F)F)nc1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C21H18F5N5O/c1-9(19(32)30-10-6-27-20(28-7-10)21(24,25)26)18-12-2-11(3-13(12)18)31-8-29-16-4-14(22)15(23)5-17(16)31/h4-9,11-13,18H,2-3H2,1H3,(H,30,32)/t9?,11?,12-,13+,18?
InChIKeyJDEHUVGOALVYPI-HFLJARJXSA-N
XLogP4.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide?
The IUPAC name of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide (CID 146318386) is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide.
What is the SMILES notation for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide?
The canonical SMILES for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide is CC(C(=O)Nc1cnc(C(F)(F)F)nc1)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-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide?
The InChIKey is JDEHUVGOALVYPI-HFLJARJXSA-N. The full InChI is InChI=1S/C21H18F5N5O/c1-9(19(32)30-10-6-27-20(28-7-10)21(24,25)26)18-12-2-11(3-13(12)18)31-8-29-16-4-14(22)15(23)5-17(16)31/h4-9,11-13,18H,2-3H2,1H3,(H,30,32)/t9?,11?,12-,13+,18?.
What are the key properties of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide?
2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide has a molecular weight of 451.40 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide is sourced from PubChem (CID 146318386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).