N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid

C43H44F3N3O3 — CID 44534804

IUPACN-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1)N(Cc1ccccc1-c1ccc(CNCCc2ccccc2)cc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C41H43N3O.C2HF3O2/c45-41(37-16-8-3-9-17-37)44(39-25-28-43(29-26-39)31-35-14-6-2-7-15-35)32-38-18-10-11-19-40(38)36-22-20-34(21-23-36)30-42-27-24-33-12-4-1-5-13-33;3-2(4,5)1(6)7/h1-23,39,42H,24-32H2;(H,6,7)
InChIKeyCYMJVRRHFDEGLC-UHFFFAOYSA-N
MW707.84 g/mol
LogP8.63
Rot. Bonds12

About N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44534804) has the molecular formula C43H44F3N3O3 and a molecular weight of 707.84 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44534804
Molecular FormulaC43H44F3N3O3
Molecular Weight707.84 g/mol
Exact Mass707.33
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1)N(Cc1ccccc1-c1ccc(CNCCc2ccccc2)cc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C41H43N3O.C2HF3O2/c45-41(37-16-8-3-9-17-37)44(39-25-28-43(29-26-39)31-35-14-6-2-7-15-35)32-38-18-10-11-19-40(38)36-22-20-34(21-23-36)30-42-27-24-33-12-4-1-5-13-33;3-2(4,5)1(6)7/h1-23,39,42H,24-32H2;(H,6,7)
InChIKeyCYMJVRRHFDEGLC-UHFFFAOYSA-N
XLogP8.63
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.84
LogP ≤ 58.63
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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Related Compounds

Lomitapide
CID 9853053
N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
CID 16725912
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170
Lomitapide metabolite M9
CID 44394967
N-(1-(4-phenylbutyl)piperidin-4-yl)-2-naphthamide
CID 44426510
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 44541641
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-Phe-Phe-OH
CID 45484026
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-Phe-OH
CID 45484027
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-OH
CID 45484028
4-fluoro-N-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]benzamide
CID 56683775
H-Phe(4-CONH2)-Tic-Phe-Phe-OH
CID 73356102
N-(1-(naphthalen-2-ylmethyl)piperidin-4-yl)benzamide
CID 2729502

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44534804) is N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1)N(Cc1ccccc1-c1ccc(CNCCc2ccccc2)cc1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CYMJVRRHFDEGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O.C2HF3O2/c45-41(37-16-8-3-9-17-37)44(39-25-28-43(29-26-39)31-35-14-6-2-7-15-35)32-38-18-10-11-19-40(38)36-22-20-34(21-23-36)30-42-27-24-33-12-4-1-5-13-33;3-2(4,5)1(6)7/h1-23,39,42H,24-32H2;(H,6,7).
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 707.84 g/mol, XLogP of 8.63, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).