3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)

C41H48F13N5O9 — CID 11535361

IUPAC3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)CCCN(C)C)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C33H44FN5O.4C2HF3O2/c1-25-22-39(17-14-35-25)24-28-9-5-10-29(18-28)31-20-26(12-13-32(31)34)21-36-33(40)30-11-6-8-27(19-30)23-38(4)16-7-15-37(2)3;4*3-2(4,5)1(6)7/h5-6,8-13,18-20,25,35H,7,14-17,21-24H2,1-4H3,(H,36,40);4*(H,6,7)/t25-;;;;/m0..../s1
InChIKeyQHDDBMMLRKAOKZ-OFIHFMIUSA-N
MW1001.83 g/mol
LogP7.13
Rot. Bonds12

About 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)

3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 11535361) has the molecular formula C41H48F13N5O9 and a molecular weight of 1001.83 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID11535361
Molecular FormulaC41H48F13N5O9
Molecular Weight1001.83 g/mol
Exact Mass1001.32
IUPAC Name3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)CCCN(C)C)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C33H44FN5O.4C2HF3O2/c1-25-22-39(17-14-35-25)24-28-9-5-10-29(18-28)31-20-26(12-13-32(31)34)21-36-33(40)30-11-6-8-27(19-30)23-38(4)16-7-15-37(2)3;4*3-2(4,5)1(6)7/h5-6,8-13,18-20,25,35H,7,14-17,21-24H2,1-4H3,(H,36,40);4*(H,6,7)/t25-;;;;/m0..../s1
InChIKeyQHDDBMMLRKAOKZ-OFIHFMIUSA-N
XLogP7.13
TPSA200.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.83
LogP ≤ 57.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 11535361) is 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)CCCN(C)C)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is QHDDBMMLRKAOKZ-OFIHFMIUSA-N. The full InChI is InChI=1S/C33H44FN5O.4C2HF3O2/c1-25-22-39(17-14-35-25)24-28-9-5-10-29(18-28)31-20-26(12-13-32(31)34)21-36-33(40)30-11-6-8-27(19-30)23-38(4)16-7-15-37(2)3;4*3-2(4,5)1(6)7/h5-6,8-13,18-20,25,35H,7,14-17,21-24H2,1-4H3,(H,36,40);4*(H,6,7)/t25-;;;;/m0..../s1.
What are the key properties of 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?
3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1001.83 g/mol, XLogP of 7.13, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11535361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).