N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

C38H42F3N3O3 — CID 44534796

IUPACN-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N(Cc1cccc(-c2cccc(CNCCc3ccccc3)c2)c1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H41N3O.C2HF3O2/c1-29(40)39(36-19-22-38(23-20-36)27-31-12-6-3-7-13-31)28-33-15-9-17-35(25-33)34-16-8-14-32(24-34)26-37-21-18-30-10-4-2-5-11-30;3-2(4,5)1(6)7/h2-17,24-25,36-37H,18-23,26-28H2,1H3;(H,6,7)
InChIKeyKAWHDUQAVINHQC-UHFFFAOYSA-N
MW645.77 g/mol
LogP7.33
Rot. Bonds11

About N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 44534796) has the molecular formula C38H42F3N3O3 and a molecular weight of 645.77 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID44534796
Molecular FormulaC38H42F3N3O3
Molecular Weight645.77 g/mol
Exact Mass645.32
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N(Cc1cccc(-c2cccc(CNCCc3ccccc3)c2)c1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H41N3O.C2HF3O2/c1-29(40)39(36-19-22-38(23-20-36)27-31-12-6-3-7-13-31)28-33-15-9-17-35(25-33)34-16-8-14-32(24-34)26-37-21-18-30-10-4-2-5-11-30;3-2(4,5)1(6)7/h2-17,24-25,36-37H,18-23,26-28H2,1H3;(H,6,7)
InChIKeyKAWHDUQAVINHQC-UHFFFAOYSA-N
XLogP7.33
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 57.33
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

N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 44534794
1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
CID 44534962
1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea
CID 44534898
N-(1-benzylpiperidin-4-yl)-N-[[4-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]thiophene-2-carboxamide
CID 44534872
N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 53323523
N-benzyl-2-(1-benzylpiperidin-4-yl)ethanamine;hydrochloride
CID 14096838
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid
CID 44536132
3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid
CID 122030247
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-(2-phenylethyl)urea
CID 53234561
1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703394

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 44534796) is N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)N(Cc1cccc(-c2cccc(CNCCc3ccccc3)c2)c1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is KAWHDUQAVINHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O.C2HF3O2/c1-29(40)39(36-19-22-38(23-20-36)27-31-12-6-3-7-13-31)28-33-15-9-17-35(25-33)34-16-8-14-32(24-34)26-37-21-18-30-10-4-2-5-11-30;3-2(4,5)1(6)7/h2-17,24-25,36-37H,18-23,26-28H2,1H3;(H,6,7).
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 645.77 g/mol, XLogP of 7.33, 11 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-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).