N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid

C21H25F3N4O2S — CID 167835319

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CNCc2ccc(-c3nccs3)cc2)c(C(C)(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4S.C2HF3O2/c1-19(2,3)17-16(13-23(4)22-17)12-20-11-14-5-7-15(8-6-14)18-21-9-10-24-18;3-2(4,5)1(6)7/h5-10,13,20H,11-12H2,1-4H3;(H,6,7)
InChIKeyKETYTKMNQVDCBR-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.76
Rot. Bonds5

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 167835319) has the molecular formula C21H25F3N4O2S and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID167835319
Molecular FormulaC21H25F3N4O2S
Molecular Weight454.52 g/mol
Exact Mass454.17
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CNCc2ccc(-c3nccs3)cc2)c(C(C)(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4S.C2HF3O2/c1-19(2,3)17-16(13-23(4)22-17)12-20-11-14-5-7-15(8-6-14)18-21-9-10-24-18;3-2(4,5)1(6)7/h5-10,13,20H,11-12H2,1-4H3;(H,6,7)
InChIKeyKETYTKMNQVDCBR-UHFFFAOYSA-N
XLogP4.76
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 167835319) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid is Cn1cc(CNCc2ccc(-c3nccs3)cc2)c(C(C)(C)C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is KETYTKMNQVDCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S.C2HF3O2/c1-19(2,3)17-16(13-23(4)22-17)12-20-11-14-5-7-15(8-6-14)18-21-9-10-24-18;3-2(4,5)1(6)7/h5-10,13,20H,11-12H2,1-4H3;(H,6,7).
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 454.52 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167835319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).