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

C34H34F6N4O6S — CID 46943274

IUPAC1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)cc1
InChIInChI=1S/C30H32N4O2S.2C2HF3O2/c35-37(36,24-27-4-2-1-3-5-27)32-30-12-10-29(11-13-30)28-8-6-25(7-9-28)22-33-18-20-34(21-19-33)23-26-14-16-31-17-15-26;2*3-2(4,5)1(6)7/h1-17,32H,18-24H2;2*(H,6,7)
InChIKeyXMEBAJJPLQZFAR-UHFFFAOYSA-N
MW740.72 g/mol
LogP6.27
Rot. Bonds9

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

1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46943274) has the molecular formula C34H34F6N4O6S and a molecular weight of 740.72 g/mol. Its IUPAC name is 1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID46943274
Molecular FormulaC34H34F6N4O6S
Molecular Weight740.72 g/mol
Exact Mass740.21
IUPAC Name1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)cc1
InChIInChI=1S/C30H32N4O2S.2C2HF3O2/c35-37(36,24-27-4-2-1-3-5-27)32-30-12-10-29(11-13-30)28-8-6-25(7-9-28)22-33-18-20-34(21-19-33)23-26-14-16-31-17-15-26;2*3-2(4,5)1(6)7/h1-17,32H,18-24H2;2*(H,6,7)
InChIKeyXMEBAJJPLQZFAR-UHFFFAOYSA-N
XLogP6.27
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.72
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 46943272
N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide
CID 46943286
4-[(4-phenylphenyl)sulfamoylmethyl]benzoic acid
CID 130247707
1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide
CID 46397273
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171701512
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 155848564
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 11757924
1-phenyl-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 669282
2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524210
N-[4-(benzylsulfonylamino)phenyl]acetamide
CID 743927

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 46943274) is 1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)cc1.
What is the InChIKey of 1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XMEBAJJPLQZFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2S.2C2HF3O2/c35-37(36,24-27-4-2-1-3-5-27)32-30-12-10-29(11-13-30)28-8-6-25(7-9-28)22-33-18-20-34(21-19-33)23-26-14-16-31-17-15-26;2*3-2(4,5)1(6)7/h1-17,32H,18-24H2;2*(H,6,7).
What are the key properties of 1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 740.72 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46943274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).