1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C35H39F3N4O2 — CID 44536465

IUPAC1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCNCc2ccc(-c3ccc(CNC4CCN(Cc5ccccc5)CC4)cc3)nc2)cc1
InChIInChI=1S/C33H38N4.C2HF3O2/c1-3-7-27(8-4-1)17-20-34-23-30-13-16-33(36-25-30)31-14-11-28(12-15-31)24-35-32-18-21-37(22-19-32)26-29-9-5-2-6-10-29;3-2(4,5)1(6)7/h1-16,25,32,34-35H,17-24,26H2;(H,6,7)
InChIKeyATASNEUGCYWPEZ-UHFFFAOYSA-N
MW604.72 g/mol
LogP6.47
Rot. Bonds11

About 1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536465) has the molecular formula C35H39F3N4O2 and a molecular weight of 604.72 g/mol. Its IUPAC name is 1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536465
Molecular FormulaC35H39F3N4O2
Molecular Weight604.72 g/mol
Exact Mass604.30
IUPAC Name1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCNCc2ccc(-c3ccc(CNC4CCN(Cc5ccccc5)CC4)cc3)nc2)cc1
InChIInChI=1S/C33H38N4.C2HF3O2/c1-3-7-27(8-4-1)17-20-34-23-30-13-16-33(36-25-30)31-14-11-28(12-15-31)24-35-32-18-21-37(22-19-32)26-29-9-5-2-6-10-29;3-2(4,5)1(6)7/h1-16,25,32,34-35H,17-24,26H2;(H,6,7)
InChIKeyATASNEUGCYWPEZ-UHFFFAOYSA-N
XLogP6.47
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 56.47
H-Bond Donors ≤ 53
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 1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536465) is 1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CCNCc2ccc(-c3ccc(CNC4CCN(Cc5ccccc5)CC4)cc3)nc2)cc1.
What is the InChIKey of 1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ATASNEUGCYWPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4.C2HF3O2/c1-3-7-27(8-4-1)17-20-34-23-30-13-16-33(36-25-30)31-14-11-28(12-15-31)24-35-32-18-21-37(22-19-32)26-29-9-5-2-6-10-29;3-2(4,5)1(6)7/h1-16,25,32,34-35H,17-24,26H2;(H,6,7).
What are the key properties of 1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 604.72 g/mol, XLogP of 6.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).