N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide

C20H17ClF4N2O — CID 46862992

IUPACN-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide
SMILESO=C(NC(c1ccc(F)cc1)C12CC(CN1)C2)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H17ClF4N2O/c21-16-14(2-1-3-15(16)20(23,24)25)18(28)27-17(12-4-6-13(22)7-5-12)19-8-11(9-19)10-26-19/h1-7,11,17,26H,8-10H2,(H,27,28)
InChIKeyHVRQXAZBNISJOT-UHFFFAOYSA-N
MW412.81 g/mol
LogP4.72
Rot. Bonds4

About N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide

N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide (PubChem CID 46862992) has the molecular formula C20H17ClF4N2O and a molecular weight of 412.81 g/mol. Its IUPAC name is N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide
PubChem CID46862992
Molecular FormulaC20H17ClF4N2O
Molecular Weight412.81 g/mol
Exact Mass412.10
IUPAC NameN-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide
SMILESO=C(NC(c1ccc(F)cc1)C12CC(CN1)C2)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H17ClF4N2O/c21-16-14(2-1-3-15(16)20(23,24)25)18(28)27-17(12-4-6-13(22)7-5-12)19-8-11(9-19)10-26-19/h1-7,11,17,26H,8-10H2,(H,27,28)
InChIKeyHVRQXAZBNISJOT-UHFFFAOYSA-N
XLogP4.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide (CID 46862992) is N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide is O=C(NC(c1ccc(F)cc1)C12CC(CN1)C2)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is HVRQXAZBNISJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N2O/c21-16-14(2-1-3-15(16)20(23,24)25)18(28)27-17(12-4-6-13(22)7-5-12)19-8-11(9-19)10-26-19/h1-7,11,17,26H,8-10H2,(H,27,28).
What are the key properties of N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide?
N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 412.81 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46862992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).