1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine

C19H22ClF3N4O — CID 69470041

IUPAC1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
SMILESCn1cc(Cl)c(CN2CC3C(CNCc4cccc(OC(F)(F)F)c4)C3C2)n1
InChIInChI=1S/C19H22ClF3N4O/c1-26-10-17(20)18(25-26)11-27-8-15-14(16(15)9-27)7-24-6-12-3-2-4-13(5-12)28-19(21,22)23/h2-5,10,14-16,24H,6-9,11H2,1H3
InChIKeyJLXASIFKVCKROC-UHFFFAOYSA-N
MW414.86 g/mol
LogP3.44
Rot. Bonds7

About 1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine

1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine (PubChem CID 69470041) has the molecular formula C19H22ClF3N4O and a molecular weight of 414.86 g/mol. Its IUPAC name is 1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
PubChem CID69470041
Molecular FormulaC19H22ClF3N4O
Molecular Weight414.86 g/mol
Exact Mass414.14
IUPAC Name1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
SMILESCn1cc(Cl)c(CN2CC3C(CNCc4cccc(OC(F)(F)F)c4)C3C2)n1
InChIInChI=1S/C19H22ClF3N4O/c1-26-10-17(20)18(25-26)11-27-8-15-14(16(15)9-27)7-24-6-12-3-2-4-13(5-12)28-19(21,22)23/h2-5,10,14-16,24H,6-9,11H2,1H3
InChIKeyJLXASIFKVCKROC-UHFFFAOYSA-N
XLogP3.44
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine 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 1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine?
The IUPAC name of 1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine (CID 69470041) is 1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine?
The canonical SMILES for 1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine is Cn1cc(Cl)c(CN2CC3C(CNCc4cccc(OC(F)(F)F)c4)C3C2)n1.
What is the InChIKey of 1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine?
The InChIKey is JLXASIFKVCKROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4O/c1-26-10-17(20)18(25-26)11-27-8-15-14(16(15)9-27)7-24-6-12-3-2-4-13(5-12)28-19(21,22)23/h2-5,10,14-16,24H,6-9,11H2,1H3.
What are the key properties of 1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine?
1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine has a molecular weight of 414.86 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine is sourced from PubChem (CID 69470041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).