1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid

C29H33F3N2O3 — CID 44536007

IUPAC1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(CNCc3cccc(-c4ccccc4)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N2O.C2HF3O2/c1-30-27-12-10-23(11-13-27)21-29-16-14-22(15-17-29)19-28-20-24-6-5-9-26(18-24)25-7-3-2-4-8-25;3-2(4,5)1(6)7/h2-13,18,22,28H,14-17,19-21H2,1H3;(H,6,7)
InChIKeyILFKLQWDJMAODU-UHFFFAOYSA-N
MW514.59 g/mol
LogP6.00
Rot. Bonds8

About 1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid

1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44536007) has the molecular formula C29H33F3N2O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44536007
Molecular FormulaC29H33F3N2O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(CNCc3cccc(-c4ccccc4)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N2O.C2HF3O2/c1-30-27-12-10-23(11-13-27)21-29-16-14-22(15-17-29)19-28-20-24-6-5-9-26(18-24)25-7-3-2-4-8-25;3-2(4,5)1(6)7/h2-13,18,22,28H,14-17,19-21H2,1H3;(H,6,7)
InChIKeyILFKLQWDJMAODU-UHFFFAOYSA-N
XLogP6.00
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44536007) is 1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC(CNCc3cccc(-c4ccccc4)c3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is ILFKLQWDJMAODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O.C2HF3O2/c1-30-27-12-10-23(11-13-27)21-29-16-14-22(15-17-29)19-28-20-24-6-5-9-26(18-24)25-7-3-2-4-8-25;3-2(4,5)1(6)7/h2-13,18,22,28H,14-17,19-21H2,1H3;(H,6,7).
What are the key properties of 1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 514.59 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-[(3-phenylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).