3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate

C35H43F4N5O3 — CID 25132515

IUPAC3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(C)CC5)c4)ccc3F)c2)CCN1.O=C([O-])C(F)(F)F
InChIInChI=1S/C33H42FN5O.C2HF3O2/c1-25-22-38(13-12-35-25)24-27-6-4-8-29(18-27)31-20-26(10-11-32(31)34)21-36-33(40)30-9-5-7-28(19-30)23-37-14-16-39(2,3)17-15-37;3-2(4,5)1(6)7/h4-11,18-20,25,35H,12-17,21-24H2,1-3H3;(H,6,7)/t25-;/m0./s1
InChIKeyYBEYGDJWJWOQAQ-UQIIZPHYSA-N
MW657.75 g/mol
LogP3.41
Rot. Bonds8

About 3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate

3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate (PubChem CID 25132515) has the molecular formula C35H43F4N5O3 and a molecular weight of 657.75 g/mol. Its IUPAC name is 3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate
PubChem CID25132515
Molecular FormulaC35H43F4N5O3
Molecular Weight657.75 g/mol
Exact Mass657.33
IUPAC Name3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(C)CC5)c4)ccc3F)c2)CCN1.O=C([O-])C(F)(F)F
InChIInChI=1S/C33H42FN5O.C2HF3O2/c1-25-22-38(13-12-35-25)24-27-6-4-8-29(18-27)31-20-26(10-11-32(31)34)21-36-33(40)30-9-5-7-28(19-30)23-37-14-16-39(2,3)17-15-37;3-2(4,5)1(6)7/h4-11,18-20,25,35H,12-17,21-24H2,1-3H3;(H,6,7)/t25-;/m0./s1
InChIKeyYBEYGDJWJWOQAQ-UQIIZPHYSA-N
XLogP3.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.75
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate?
The IUPAC name of 3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate (CID 25132515) is 3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(C)CC5)c4)ccc3F)c2)CCN1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate?
The InChIKey is YBEYGDJWJWOQAQ-UQIIZPHYSA-N. The full InChI is InChI=1S/C33H42FN5O.C2HF3O2/c1-25-22-38(13-12-35-25)24-27-6-4-8-29(18-27)31-20-26(10-11-32(31)34)21-36-33(40)30-9-5-7-28(19-30)23-37-14-16-39(2,3)17-15-37;3-2(4,5)1(6)7/h4-11,18-20,25,35H,12-17,21-24H2,1-3H3;(H,6,7)/t25-;/m0./s1.
What are the key properties of 3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate?
3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate has a molecular weight of 657.75 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 25132515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).