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

C24H30ClF3N2O3 — CID 44535995

IUPAC2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(CNCCc3ccccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29ClN2O.C2HF3O2/c1-26-21-8-6-19(7-9-21)17-25-14-11-18(12-15-25)16-24-13-10-20-4-2-3-5-22(20)23;3-2(4,5)1(6)7/h2-9,18,24H,10-17H2,1H3;(H,6,7)
InChIKeyLTGPRKICCPVWPG-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.03
Rot. Bonds8

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

2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44535995) has the molecular formula C24H30ClF3N2O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID44535995
Molecular FormulaC24H30ClF3N2O3
Molecular Weight486.96 g/mol
Exact Mass486.19
IUPAC Name2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(CNCCc3ccccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29ClN2O.C2HF3O2/c1-26-21-8-6-19(7-9-21)17-25-14-11-18(12-15-25)16-24-13-10-20-4-2-3-5-22(20)23;3-2(4,5)1(6)7/h2-9,18,24H,10-17H2,1H3;(H,6,7)
InChIKeyLTGPRKICCPVWPG-UHFFFAOYSA-N
XLogP5.03
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 44535995) is 2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC(CNCCc3ccccc3Cl)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is LTGPRKICCPVWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O.C2HF3O2/c1-26-21-8-6-19(7-9-21)17-25-14-11-18(12-15-25)16-24-13-10-20-4-2-3-5-22(20)23;3-2(4,5)1(6)7/h2-9,18,24H,10-17H2,1H3;(H,6,7).
What are the key properties of 2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 486.96 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).