tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane

C22H39F3N4O3 — CID 145047764

IUPACtert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn[nH]c1C1CCCCC1.COCC(F)(F)F
InChIInChI=1S/C19H34N4O2.C3H5F3O/c1-19(2,3)25-18(24)23(5)12-11-22(4)14-16-13-20-21-17(16)15-9-7-6-8-10-15;1-7-2-3(4,5)6/h13,15H,6-12,14H2,1-5H3,(H,20,21);2H2,1H3
InChIKeyYUOFXYOAZPJBMV-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.95
Rot. Bonds7

About tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane

tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane (PubChem CID 145047764) has the molecular formula C22H39F3N4O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane
PubChem CID145047764
Molecular FormulaC22H39F3N4O3
Molecular Weight464.57 g/mol
Exact Mass464.30
IUPAC Nametert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn[nH]c1C1CCCCC1.COCC(F)(F)F
InChIInChI=1S/C19H34N4O2.C3H5F3O/c1-19(2,3)25-18(24)23(5)12-11-22(4)14-16-13-20-21-17(16)15-9-7-6-8-10-15;1-7-2-3(4,5)6/h13,15H,6-12,14H2,1-5H3,(H,20,21);2H2,1H3
InChIKeyYUOFXYOAZPJBMV-UHFFFAOYSA-N
XLogP4.95
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane?
The IUPAC name of tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane (CID 145047764) is tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane.
What is the SMILES notation for tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane?
The canonical SMILES for tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn[nH]c1C1CCCCC1.COCC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane?
The InChIKey is YUOFXYOAZPJBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.C3H5F3O/c1-19(2,3)25-18(24)23(5)12-11-22(4)14-16-13-20-21-17(16)15-9-7-6-8-10-15;1-7-2-3(4,5)6/h13,15H,6-12,14H2,1-5H3,(H,20,21);2H2,1H3.
What are the key properties of tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane?
tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane has a molecular weight of 464.57 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane is sourced from PubChem (CID 145047764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).