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

C30H35F3N2O4 — CID 44536009

IUPACN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(CNCCc3ccccc3Oc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N2O2.C2HF3O2/c1-31-26-13-11-24(12-14-26)22-30-19-16-23(17-20-30)21-29-18-15-25-7-5-6-10-28(25)32-27-8-3-2-4-9-27;3-2(4,5)1(6)7/h2-14,23,29H,15-22H2,1H3;(H,6,7)
InChIKeyWOTBVPKQUXUSCB-UHFFFAOYSA-N
MW544.61 g/mol
LogP6.17
Rot. Bonds10

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

N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44536009) has the molecular formula C30H35F3N2O4 and a molecular weight of 544.61 g/mol. Its IUPAC name is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID44536009
Molecular FormulaC30H35F3N2O4
Molecular Weight544.61 g/mol
Exact Mass544.25
IUPAC NameN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(CNCCc3ccccc3Oc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N2O2.C2HF3O2/c1-31-26-13-11-24(12-14-26)22-30-19-16-23(17-20-30)21-29-18-15-25-7-5-6-10-28(25)32-27-8-3-2-4-9-27;3-2(4,5)1(6)7/h2-14,23,29H,15-22H2,1H3;(H,6,7)
InChIKeyWOTBVPKQUXUSCB-UHFFFAOYSA-N
XLogP6.17
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid (CID 44536009) is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC(CNCCc3ccccc3Oc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is WOTBVPKQUXUSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2.C2HF3O2/c1-31-26-13-11-24(12-14-26)22-30-19-16-23(17-20-30)21-29-18-15-25-7-5-6-10-28(25)32-27-8-3-2-4-9-27;3-2(4,5)1(6)7/h2-14,23,29H,15-22H2,1H3;(H,6,7).
What are the key properties of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid?
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 544.61 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(2-phenoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).