N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C21H27F9N2O4 — CID 154891769

IUPACN-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC(CCN(C)Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25F3N2.2C2HF3O2/c1-21-10-7-14(8-11-21)9-12-22(2)13-15-5-3-4-6-16(15)17(18,19)20;2*3-2(4,5)1(6)7/h3-6,14H,7-13H2,1-2H3;2*(H,6,7)
InChIKeyRLNPIHSINWSTHT-UHFFFAOYSA-N
MW542.44 g/mol
LogP5.14
Rot. Bonds5

About N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891769) has the molecular formula C21H27F9N2O4 and a molecular weight of 542.44 g/mol. Its IUPAC name is N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891769
Molecular FormulaC21H27F9N2O4
Molecular Weight542.44 g/mol
Exact Mass542.18
IUPAC NameN-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC(CCN(C)Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25F3N2.2C2HF3O2/c1-21-10-7-14(8-11-21)9-12-22(2)13-15-5-3-4-6-16(15)17(18,19)20;2*3-2(4,5)1(6)7/h3-6,14H,7-13H2,1-2H3;2*(H,6,7)
InChIKeyRLNPIHSINWSTHT-UHFFFAOYSA-N
XLogP5.14
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(E)-but-2-enedioic acid;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411227
(E)-but-2-enedioic acid;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpiperidin-4-amine
CID 44411509
1-(4-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948905
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 9867349
(E)-but-2-enedioic acid;N-pentan-3-yl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411167
(E)-but-2-enedioic acid;N-(2-ethylbutyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411176
(E)-but-2-enedioic acid;N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411216
(E)-but-2-enedioic acid;N-[[2-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperidin-4-amine
CID 44411313
(E)-but-2-enedioic acid;N-butyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411455
(E)-but-2-enedioic acid;N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411513
(E)-but-2-enedioic acid;N-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411517
(E)-but-2-enedioic acid;N-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411519

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 154891769) is N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CN1CCC(CCN(C)Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RLNPIHSINWSTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2.2C2HF3O2/c1-21-10-7-14(8-11-21)9-12-22(2)13-15-5-3-4-6-16(15)17(18,19)20;2*3-2(4,5)1(6)7/h3-6,14H,7-13H2,1-2H3;2*(H,6,7).
What are the key properties of N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.44 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).