N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid

C13H18F6N4O2 — CID 155225014

IUPACN-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC2CCN(CC(F)(F)F)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17F3N4.C2HF3O2/c1-17-7-10(6-15-17)16-9-2-4-18(5-3-9)8-11(12,13)14;3-2(4,5)1(6)7/h6-7,9,16H,2-5,8H2,1H3;(H,6,7)
InChIKeyPMYCBBNPQGIPKI-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.49
Rot. Bonds3

About N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid

N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155225014) has the molecular formula C13H18F6N4O2 and a molecular weight of 376.30 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155225014
Molecular FormulaC13H18F6N4O2
Molecular Weight376.30 g/mol
Exact Mass376.13
IUPAC NameN-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC2CCN(CC(F)(F)F)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17F3N4.C2HF3O2/c1-17-7-10(6-15-17)16-9-2-4-18(5-3-9)8-11(12,13)14;3-2(4,5)1(6)7/h6-7,9,16H,2-5,8H2,1H3;(H,6,7)
InChIKeyPMYCBBNPQGIPKI-UHFFFAOYSA-N
XLogP2.49
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 155225014) is N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid is Cn1cc(NC2CCN(CC(F)(F)F)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PMYCBBNPQGIPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4.C2HF3O2/c1-17-7-10(6-15-17)16-9-2-4-18(5-3-9)8-11(12,13)14;3-2(4,5)1(6)7/h6-7,9,16H,2-5,8H2,1H3;(H,6,7).
What are the key properties of N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 376.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155225014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).