N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C35H34F6N4O5 — CID 46943272

IUPACN-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1ccccc1)c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H32N4O.2C2HF3O2/c36-31(33-22-25-4-2-1-3-5-25)30-12-10-29(11-13-30)28-8-6-26(7-9-28)23-34-18-20-35(21-19-34)24-27-14-16-32-17-15-27;2*3-2(4,5)1(6)7/h1-17H,18-24H2,(H,33,36);2*(H,6,7)
InChIKeyOPBXBSYHRFSPJN-UHFFFAOYSA-N
MW704.67 g/mol
LogP6.26
Rot. Bonds8

About N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)

N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46943272) has the molecular formula C35H34F6N4O5 and a molecular weight of 704.67 g/mol. Its IUPAC name is N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID46943272
Molecular FormulaC35H34F6N4O5
Molecular Weight704.67 g/mol
Exact Mass704.24
IUPAC NameN-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1ccccc1)c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H32N4O.2C2HF3O2/c36-31(33-22-25-4-2-1-3-5-25)30-12-10-29(11-13-30)28-8-6-26(7-9-28)23-34-18-20-35(21-19-34)24-27-14-16-32-17-15-27;2*3-2(4,5)1(6)7/h1-17H,18-24H2,(H,33,36);2*(H,6,7)
InChIKeyOPBXBSYHRFSPJN-UHFFFAOYSA-N
XLogP6.26
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.67
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(piperidin-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 17398321
4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 90040034
1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 46943274
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-4-phenylbenzamide
CID 35857881
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
4-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46055500
N-benzyl-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918767
N-benzyl-3-[[4-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide
CID 10186514
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
4-(pyrazol-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 18136267
N-benzylpyridine-4-carboxamide;hydrochloride
CID 110755427

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 46943272) is N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1ccccc1)c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OPBXBSYHRFSPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O.2C2HF3O2/c36-31(33-22-25-4-2-1-3-5-25)30-12-10-29(11-13-30)28-8-6-26(7-9-28)23-34-18-20-35(21-19-34)24-27-14-16-32-17-15-27;2*3-2(4,5)1(6)7/h1-17H,18-24H2,(H,33,36);2*(H,6,7).
What are the key properties of N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 704.67 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46943272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).