N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid

C28H33F3N2O3 — CID 44535991

IUPACN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(CNC(C)c3cccc4ccccc34)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N2O.C2HF3O2/c1-20(25-9-5-7-23-6-3-4-8-26(23)25)27-18-21-14-16-28(17-15-21)19-22-10-12-24(29-2)13-11-22;3-2(4,5)1(6)7/h3-13,20-21,27H,14-19H2,1-2H3;(H,6,7)
InChIKeyRHDTXSXBYHIJBR-UHFFFAOYSA-N
MW502.58 g/mol
LogP6.04
Rot. Bonds7

About N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid

N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44535991) has the molecular formula C28H33F3N2O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid
PubChem CID44535991
Molecular FormulaC28H33F3N2O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC NameN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(CNC(C)c3cccc4ccccc34)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N2O.C2HF3O2/c1-20(25-9-5-7-23-6-3-4-8-26(23)25)27-18-21-14-16-28(17-15-21)19-22-10-12-24(29-2)13-11-22;3-2(4,5)1(6)7/h3-13,20-21,27H,14-19H2,1-2H3;(H,6,7)
InChIKeyRHDTXSXBYHIJBR-UHFFFAOYSA-N
XLogP6.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid (CID 44535991) is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC(CNC(C)c3cccc4ccccc34)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is RHDTXSXBYHIJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O.C2HF3O2/c1-20(25-9-5-7-23-6-3-4-8-26(23)25)27-18-21-14-16-28(17-15-21)19-22-10-12-24(29-2)13-11-22;3-2(4,5)1(6)7/h3-13,20-21,27H,14-19H2,1-2H3;(H,6,7).
What are the key properties of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid?
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 502.58 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-naphthalen-1-ylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).