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

C38H42F3N3O3 — CID 44534802

IUPACN-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H41N3O.C2HF3O2/c1-29(40)39(36-21-24-38(25-22-36)27-32-10-6-3-7-11-32)28-33-14-18-35(19-15-33)34-16-12-31(13-17-34)26-37-23-20-30-8-4-2-5-9-30;3-2(4,5)1(6)7/h2-19,36-37H,20-28H2,1H3;(H,6,7)
InChIKeyRCCRIOHQUUCKQR-UHFFFAOYSA-N
MW645.77 g/mol
LogP7.33
Rot. Bonds11

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

N-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 44534802) has the molecular formula C38H42F3N3O3 and a molecular weight of 645.77 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID44534802
Molecular FormulaC38H42F3N3O3
Molecular Weight645.77 g/mol
Exact Mass645.32
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H41N3O.C2HF3O2/c1-29(40)39(36-21-24-38(25-22-36)27-32-10-6-3-7-11-32)28-33-14-18-35(19-15-33)34-16-12-31(13-17-34)26-37-23-20-30-8-4-2-5-9-30;3-2(4,5)1(6)7/h2-19,36-37H,20-28H2,1H3;(H,6,7)
InChIKeyRCCRIOHQUUCKQR-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

3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-(piperidin-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44397363
N-[2-(dimethylamino)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44397432
(E)-N-[2-(dimethylamino)ethyl]-3-phenyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 44397588
N-[2-(dimethylamino)ethyl]-2-phenyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44397668
N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527690
N-(cyclohexylmethyl)-2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527694
N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534700
N-[[2-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534702
1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534704
1-benzyl-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534706
1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534708
1-benzyl-N-[[2-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534710

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 44534802) is N-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is RCCRIOHQUUCKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O.C2HF3O2/c1-29(40)39(36-21-24-38(25-22-36)27-32-10-6-3-7-11-32)28-33-14-18-35(19-15-33)34-16-12-31(13-17-34)26-37-23-20-30-8-4-2-5-9-30;3-2(4,5)1(6)7/h2-19,36-37H,20-28H2,1H3;(H,6,7).
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
N-(1-benzylpiperidin-4-yl)-N-[[4-[4-[(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-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).