N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C18H23F6N5O4S — CID 154925194

IUPACN-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCNCc1cn(C2CCN(Cc3ccsc3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5S.2C2HF3O2/c1-15-8-13-10-19(17-16-13)14-2-5-18(6-3-14)9-12-4-7-20-11-12;2*3-2(4,5)1(6)7/h4,7,10-11,14-15H,2-3,5-6,8-9H2,1H3;2*(H,6,7)
InChIKeyKNRWXFVFJGJVLK-UHFFFAOYSA-N
MW519.47 g/mol
LogP3.16
Rot. Bonds5

About N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154925194) has the molecular formula C18H23F6N5O4S and a molecular weight of 519.47 g/mol. Its IUPAC name is N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154925194
Molecular FormulaC18H23F6N5O4S
Molecular Weight519.47 g/mol
Exact Mass519.14
IUPAC NameN-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCNCc1cn(C2CCN(Cc3ccsc3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5S.2C2HF3O2/c1-15-8-13-10-19(17-16-13)14-2-5-18(6-3-14)9-12-4-7-20-11-12;2*3-2(4,5)1(6)7/h4,7,10-11,14-15H,2-3,5-6,8-9H2,1H3;2*(H,6,7)
InChIKeyKNRWXFVFJGJVLK-UHFFFAOYSA-N
XLogP3.16
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 154925194) is N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is CNCc1cn(C2CCN(Cc3ccsc3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KNRWXFVFJGJVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S.2C2HF3O2/c1-15-8-13-10-19(17-16-13)14-2-5-18(6-3-14)9-12-4-7-20-11-12;2*3-2(4,5)1(6)7/h4,7,10-11,14-15H,2-3,5-6,8-9H2,1H3;2*(H,6,7).
What are the key properties of N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154925194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).