N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid

C19H22F3N5O3 — CID 166319090

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c(NCc3cn(C(C)(C)C)nn3)ccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O.C2HF3O2/c1-17(2,3)22-11-12(20-21-22)10-19-14-8-9-18-16-13(14)6-5-7-15(16)23-4;3-2(4,5)1(6)7/h5-9,11H,10H2,1-4H3,(H,18,19);(H,6,7)
InChIKeyRGELDVGFDZTRAY-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.84
Rot. Bonds4

About N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid

N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 166319090) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID166319090
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c(NCc3cn(C(C)(C)C)nn3)ccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O.C2HF3O2/c1-17(2,3)22-11-12(20-21-22)10-19-14-8-9-18-16-13(14)6-5-7-15(16)23-4;3-2(4,5)1(6)7/h5-9,11H,10H2,1-4H3,(H,18,19);(H,6,7)
InChIKeyRGELDVGFDZTRAY-UHFFFAOYSA-N
XLogP3.84
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid (CID 166319090) is N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid is COc1cccc2c(NCc3cn(C(C)(C)C)nn3)ccnc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RGELDVGFDZTRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.C2HF3O2/c1-17(2,3)22-11-12(20-21-22)10-19-14-8-9-18-16-13(14)6-5-7-15(16)23-4;3-2(4,5)1(6)7/h5-9,11H,10H2,1-4H3,(H,18,19);(H,6,7).
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid?
N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 425.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-8-methoxyquinolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166319090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).