1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C23H26F6N2O3 — CID 44536472

IUPAC1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25F3N2O.C2HF3O2/c1-27-20-8-4-17(5-9-20)15-26-12-10-19(11-13-26)25-14-16-2-6-18(7-3-16)21(22,23)24;3-2(4,5)1(6)7/h2-9,19,25H,10-15H2,1H3;(H,6,7)
InChIKeyHBYYGVCYLZXVOD-UHFFFAOYSA-N
MW492.46 g/mol
LogP5.10
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536472) has the molecular formula C23H26F6N2O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536472
Molecular FormulaC23H26F6N2O3
Molecular Weight492.46 g/mol
Exact Mass492.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25F3N2O.C2HF3O2/c1-27-20-8-4-17(5-9-20)15-26-12-10-19(11-13-26)25-14-16-2-6-18(7-3-16)21(22,23)24;3-2(4,5)1(6)7/h2-9,19,25H,10-15H2,1H3;(H,6,7)
InChIKeyHBYYGVCYLZXVOD-UHFFFAOYSA-N
XLogP5.10
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-benzyl-N-(4-methoxybenzyl)piperidin-4-amine
CID 784035
[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-[2-(4-trifluoromethyl-phenyl)-ethyl]-amine
CID 44401089
[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 44401175
Propane-1,3-diamine, N,N'-bis(4-methoxybenzyl)-
CID 415199
3-(2-methylpiperidin-1-yl)-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 3583664
(4-Methoxy-benzyl)-(2-trifluoromethyl-benzyl)-amine
CID 17367610
1-(4-Methoxy-benzyl)-4-(4-trifluoromethyl-benzyl)-piperazine
CID 24747130
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 44411504
N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid
CID 44534752
1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44535785
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid
CID 44535991
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid
CID 44535993

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536472) is 1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HBYYGVCYLZXVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O.C2HF3O2/c1-27-20-8-4-17(5-9-20)15-26-12-10-19(11-13-26)25-14-16-2-6-18(7-3-16)21(22,23)24;3-2(4,5)1(6)7/h2-9,19,25H,10-15H2,1H3;(H,6,7).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 492.46 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).