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

C19H25F6N5O4S — CID 154924541

IUPACN-methyl-1-[1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCNCc1cn(CC2CCN(Cc3cccs3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5S.2C2HF3O2/c1-16-9-14-11-20(18-17-14)10-13-4-6-19(7-5-13)12-15-3-2-8-21-15;2*3-2(4,5)1(6)7/h2-3,8,11,13,16H,4-7,9-10,12H2,1H3;2*(H,6,7)
InChIKeyJZQXLXFUUZKICH-UHFFFAOYSA-N
MW533.50 g/mol
LogP3.24
Rot. Bonds6

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

N-methyl-1-[1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154924541) has the molecular formula C19H25F6N5O4S and a molecular weight of 533.50 g/mol. Its IUPAC name is N-methyl-1-[1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-1-[1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154924541
Molecular FormulaC19H25F6N5O4S
Molecular Weight533.50 g/mol
Exact Mass533.15
IUPAC NameN-methyl-1-[1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCNCc1cn(CC2CCN(Cc3cccs3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5S.2C2HF3O2/c1-16-9-14-11-20(18-17-14)10-13-4-6-19(7-5-13)12-15-3-2-8-21-15;2*3-2(4,5)1(6)7/h2-3,8,11,13,16H,4-7,9-10,12H2,1H3;2*(H,6,7)
InChIKeyJZQXLXFUUZKICH-UHFFFAOYSA-N
XLogP3.24
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 53.24
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-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-1-[1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 154924541) is N-methyl-1-[1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-1-[1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-1-[1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is CNCc1cn(CC2CCN(Cc3cccs3)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-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JZQXLXFUUZKICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S.2C2HF3O2/c1-16-9-14-11-20(18-17-14)10-13-4-6-19(7-5-13)12-15-3-2-8-21-15;2*3-2(4,5)1(6)7/h2-3,8,11,13,16H,4-7,9-10,12H2,1H3;2*(H,6,7).
What are the key properties of N-methyl-1-[1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-1-[1-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.50 g/mol, XLogP of 3.24, 6 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-2-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154924541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).