N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid

C17H19F6N5O3 — CID 167941039

IUPACN-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)Nc1cn(Cc2ccccc2)nn1)N(C)CC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18F3N5O.C2HF3O2/c1-11(22(2)10-15(16,17)18)14(24)19-13-9-23(21-20-13)8-12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,9,11H,8,10H2,1-2H3,(H,19,24);(H,6,7)
InChIKeyWAVWGFPOZSEXDE-UHFFFAOYSA-N
MW455.36 g/mol
LogP2.78
Rot. Bonds6

About N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid

N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 167941039) has the molecular formula C17H19F6N5O3 and a molecular weight of 455.36 g/mol. Its IUPAC name is N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid
PubChem CID167941039
Molecular FormulaC17H19F6N5O3
Molecular Weight455.36 g/mol
Exact Mass455.14
IUPAC NameN-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)Nc1cn(Cc2ccccc2)nn1)N(C)CC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18F3N5O.C2HF3O2/c1-11(22(2)10-15(16,17)18)14(24)19-13-9-23(21-20-13)8-12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,9,11H,8,10H2,1-2H3,(H,19,24);(H,6,7)
InChIKeyWAVWGFPOZSEXDE-UHFFFAOYSA-N
XLogP2.78
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid (CID 167941039) is N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid is CC(C(=O)Nc1cn(Cc2ccccc2)nn1)N(C)CC(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is WAVWGFPOZSEXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O.C2HF3O2/c1-11(22(2)10-15(16,17)18)14(24)19-13-9-23(21-20-13)8-12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,9,11H,8,10H2,1-2H3,(H,19,24);(H,6,7).
What are the key properties of N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid?
N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 455.36 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167941039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).