2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide

C20H22ClF3N4O — CID 69472301

IUPAC2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CC2C(C1)C2CN(Cc1cn(C)cn1)C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H22ClF3N4O/c1-26-8-14-15(9-26)16(14)10-28(7-12-6-27(2)11-25-12)19(29)13-4-3-5-17(18(13)21)20(22,23)24/h3-6,11,14-16H,7-10H2,1-2H3
InChIKeyQXTJOIFEHQDGOG-UHFFFAOYSA-N
MW426.87 g/mol
LogP3.54
Rot. Bonds5

About 2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 69472301) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is 2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID69472301
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CC2C(C1)C2CN(Cc1cn(C)cn1)C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H22ClF3N4O/c1-26-8-14-15(9-26)16(14)10-28(7-12-6-27(2)11-25-12)19(29)13-4-3-5-17(18(13)21)20(22,23)24/h3-6,11,14-16H,7-10H2,1-2H3
InChIKeyQXTJOIFEHQDGOG-UHFFFAOYSA-N
XLogP3.54
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide (CID 69472301) is 2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CC2C(C1)C2CN(Cc1cn(C)cn1)C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QXTJOIFEHQDGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O/c1-26-8-14-15(9-26)16(14)10-28(7-12-6-27(2)11-25-12)19(29)13-4-3-5-17(18(13)21)20(22,23)24/h3-6,11,14-16H,7-10H2,1-2H3.
What are the key properties of 2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 426.87 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[(1-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69472301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).