N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide

C17H20ClF3N4O — CID 162622857

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide
SMILESCC(C)(C)NCc1cccc(C(F)(F)F)c1Cl.NC(=O)c1cnccn1
InChIInChI=1S/C12H15ClF3N.C5H5N3O/c1-11(2,3)17-7-8-5-4-6-9(10(8)13)12(14,15)16;6-5(9)4-3-7-1-2-8-4/h4-6,17H,7H2,1-3H3;1-3H,(H2,6,9)
InChIKeyKOENKAHIMNEUOA-UHFFFAOYSA-N
MW388.82 g/mol
LogP3.82
Rot. Bonds3

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide (PubChem CID 162622857) has the molecular formula C17H20ClF3N4O and a molecular weight of 388.82 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide
PubChem CID162622857
Molecular FormulaC17H20ClF3N4O
Molecular Weight388.82 g/mol
Exact Mass388.13
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide
SMILESCC(C)(C)NCc1cccc(C(F)(F)F)c1Cl.NC(=O)c1cnccn1
InChIInChI=1S/C12H15ClF3N.C5H5N3O/c1-11(2,3)17-7-8-5-4-6-9(10(8)13)12(14,15)16;6-5(9)4-3-7-1-2-8-4/h4-6,17H,7H2,1-3H3;1-3H,(H2,6,9)
InChIKeyKOENKAHIMNEUOA-UHFFFAOYSA-N
XLogP3.82
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide (CID 162622857) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide is CC(C)(C)NCc1cccc(C(F)(F)F)c1Cl.NC(=O)c1cnccn1.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide?
The InChIKey is KOENKAHIMNEUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N.C5H5N3O/c1-11(2,3)17-7-8-5-4-6-9(10(8)13)12(14,15)16;6-5(9)4-3-7-1-2-8-4/h4-6,17H,7H2,1-3H3;1-3H,(H2,6,9).
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide has a molecular weight of 388.82 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;pyrazine-2-carboxamide is sourced from PubChem (CID 162622857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).