4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C28H38F3N5O3 — CID 167962262

IUPAC4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCC1(C(=O)NCc2ccc(CN3CCNCC3)cc2)CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H37N5O.C2HF3O2/c27-21-26(10-14-30(15-11-26)19-23-4-2-1-3-5-23)25(32)29-18-22-6-8-24(9-7-22)20-31-16-12-28-13-17-31;3-2(4,5)1(6)7/h1-9,28H,10-21,27H2,(H,29,32);(H,6,7)
InChIKeyPCVYPUGPZVYYFI-UHFFFAOYSA-N
MW549.64 g/mol
LogP2.58
Rot. Bonds8

About 4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167962262) has the molecular formula C28H38F3N5O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is 4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167962262
Molecular FormulaC28H38F3N5O3
Molecular Weight549.64 g/mol
Exact Mass549.29
IUPAC Name4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCC1(C(=O)NCc2ccc(CN3CCNCC3)cc2)CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H37N5O.C2HF3O2/c27-21-26(10-14-30(15-11-26)19-23-4-2-1-3-5-23)25(32)29-18-22-6-8-24(9-7-22)20-31-16-12-28-13-17-31;3-2(4,5)1(6)7/h1-9,28H,10-21,27H2,(H,29,32);(H,6,7)
InChIKeyPCVYPUGPZVYYFI-UHFFFAOYSA-N
XLogP2.58
TPSA110.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[(4-pyrrol-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 71771164
1-(aminomethyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80587002
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320
azane;1-benzylpiperazine
CID 174866973
1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 46829283
3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
CID 115448296
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
2-(1-benzyl-4-hydroxypiperidin-4-yl)-2,2-difluoroacetic acid
CID 62399064
N-benzyl-6-[(4-fluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126462563
N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 46943272
1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxamide
CID 154385489
5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid
CID 170306096

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 167962262) is 4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is NCC1(C(=O)NCc2ccc(CN3CCNCC3)cc2)CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PCVYPUGPZVYYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O.C2HF3O2/c27-21-26(10-14-30(15-11-26)19-23-4-2-1-3-5-23)25(32)29-18-22-6-8-24(9-7-22)20-31-16-12-28-13-17-31;3-2(4,5)1(6)7/h1-9,28H,10-21,27H2,(H,29,32);(H,6,7).
What are the key properties of 4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.64 g/mol, XLogP of 2.58, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167962262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).